Publications

Latest publications

T. Sako, J. Paldus, G. H. F. Diercksen, Angular correlation in He and He-like atomic ions: a manifestation of the genuine and conjugate Fermi holes, Phys. Rev. A (2014, accepted)
X. Li and J. Paldus, Unitary group approach to the many-electron correlation problem: Spin-dependent operators, Theor. Chem. Acc. 133 (2014) 1467[1-16].
DOI: 10.1007/s00214-014-1467-8
J. Paldus, T. Sako, X. Li, and G. H. F. Diercksen, Symmetry-breaking in the independent particle model: nature of the singular behavior of Hartree-Fock potentials, J. Math. Chem. 51 (2013) 427-450. DOI: 10.1007/s10910-012-0093-8
T. Sako, J. Paldus, A. Ichimura, and G. H. F. Diercksen, Conjugate Fermi hole and the first Hund rule, Europhysics News B 44, no. 1 (2013) 16.
T. Sako, J. Paldus, A. Ichimura, and G. H. F. Diercksen, Origin of the first Hund rule and the structure of Fermi holes in two-dimensional He-like atoms and two-electron quantum dots, J. Phys. B: At. Mol. Opt. Phys. 45 (2012) 235001.
V. Špirko, X. Li, and J. Paldus, Potential energy curve of N₂ revisited, Collect. Czech. Chem. Commun. 76 (2011) 327-341.
X. Li and J. Paldus, Multireference coupled-cluster study of the symmetry breaking in the C₂B radical, J. Chem. Phys. 134 (2011) 074301[1-10].
X. Li and J. Paldus, Multi-reference state-universal coupled-cluster approaches to electronically excited states, J. Chem. Phys. 134 (2011) 214118[1-15].
T. Sako, J. Paldus, A. Ichimura, and G. H. F. Diercksen, Origin of Hund's multiplicity rule in singly-excited helium: Existence of a conjugate Fermi hole in the lower spin state, Phys. Rev. A 83 (2011) 032511[1-11].

Publications 2010

J. Paldus, J. Pittner, and P. Čársky, Multireference coupled-cluster methods: Recent developments, in P. Čársky, J. Pittner, and J. Paldus (Eds.), Recent Progress in Coupled Cluster Methods: Theory and Applications, Springer-Verlag, Berlin, 2010; Chap. 17, pp. 455-489.
F. Holka, M. Urban, M. Melicherčík, P. Neogrády, and J. Paldus, CCSD(T) calculations of stabilities and properties of confined systems, in G. Maroulis and T. Simons (Eds.), American Institute of Physics Conference Proceedings, ICCMSE 2010, in press.
T. Sako, J. Paldus, and G. H. F. Diercksen, Origin of Hund's multiplicity rule in quasi-two-dimensional two-electron quantum dots, Phys. Rev. A 81 (2010) 022501[1-11].
X. Li and J. Paldus, A multireference coupled-cluster study of electronic excitations in furan and pyrrole, J. Phys. Chem. A 114 (2010) 8591-8600.
X. Li and J. Paldus, Force field of para- and meta-benzyne diradicals: A multireference coupled-cluster study, J. Chem. Phys. 132 (2010) 114103[1-10].
X. Li and J. Paldus, Multireference coupled-cluster methods for ground and low-lying excited states. A benchmark illustration on CH⁺ potentials, Int. J. Quantum Chem., 110 (2010) 2734-2743.
X. Li and J. Paldus, Performance of multireference and equation-of-motion coupledcluster methods for potential energy surfaces of low-lying excited states. Symmetric and asymmetric dissociation of water, J. Chem. Phys. 133 (2010) 024102[1-13].
J. Paldus, QCI and related CC approaches: A retrospection, Mol. Phys. 108 (2010) 2941-2950.
X. Li and J. Paldus, Model space incompleteness in multireference state-universal and state-selective coupled-cluster theories, Chem. Phys. Lett. 496 (2010) 183-187.
X. Li and J. Paldus, Multireference general-model-space state-universal and state-specific approaches to excited states, J. Chem. Phys. 133 (2010) 184106[1-15].
J. Paldus and X. Li, Multireference coupled-cluster approaches to excited states, in G. Maroulis and T. Simons (Eds.), American Institute of Physics Conference Proceedings, ICCMSE 2010, in press.

Publications 2009

X. Li and J. Paldus, Computation of molecular vibrational frequencies using anomalous harmonic-like potentials, J. Chem. Phys. 131 (2009) 044121[1-12].
X. Li and J. Paldus, Symmetry breaking in spin-restricted, open-shell Hartree-Fock wave functions, Int. J. Quantum Chem. 109 (2009) 1756-1765.
X. Li and J. Paldus, Accounting for the exact degeneracy and quasidegeneracy in the automerization of cyclobutadiene via multireference coupled-cluster methods, J. Chem. Phys. 131 (2009) 114103[1-10].
T. Sako, J. Paldus, and G. H. F. Diercksen, The energy level structure of low-dimensional multi-electron quantum dots, Adv. Quantum Chem. 58 (2009) 177-201.
X. Li and J. Paldus, Do independent-particle-model broken-symmetry solutions contain more physics than the symmetry adapted ones? The case of homonuclear diatomics, J. Chem. Phys. 130 (2009) 084110[1-9].
X. Li and J. Paldus, Analysis and classification of symmetry breaking in linear ABA type triatomics, J. Chem. Phys. 130 (2009) 164116[1-12].
X. Li and J. Paldus, Energetics of 1,n-didehydro-polyene diradicals and performance of reduced multi-reference coupled-cluster method, Int. J. Quantum Chem. 109 (2009) 3305-3314.
X. Li and J. Paldus, Energetics of naphthynes: Performance of reduced multi-reference coupled-cluster methods for diradicals, Can. J. Chem. 87 (2009) 917-926.
X. Li and J. Paldus, Symmetry breaking in spin-restricted Hartree-Fock solutions. The case of the C₂ molecule and the N₂⁺ and F₂⁺ cations, Phys. Chem. Chem. Phys. 11 (2009) 5281-5289.

Publications 2008

J. Paldus and G. Thiamova, Approximate symmetry-breaking in the independent particle model of monocyclic completely conjugated polyenes, J. Math. Chem. 44, 88-120 (2008).
X. Li and J. Paldus, Coupled-cluster approach to spontaneous symmetry breaking in molecules: The linear N3 radical, Int. J. Quantum Chem. 108, 2117-2127 (2008).
G. Thiamova and J. Paldus, Independent particle model of spontaneous symmetry breaking in planar pi-electron systems, Eur. Phys. J. D 46, 453-461 (2008).
X. Li and J. Paldus, A partially-linearized, fully size-extensive and reduced multireference coupled-cluster methods. I. Formalism and mutual relationship, J. Chem. Phys. 128, 144118[1-11] (2008).
X. Li and J. Paldus, A partially-linearized, fully size-extensive and reduced multireference coupled-cluster methods. II. Applications and performance, J. Chem. Phys. 128, 144119[1-13] (2008).
J. Paldus and X. Li, Nondynamic Correlation and Coupled-Cluster Methods, in: P. Danielewicz, P. Piecuch, and V. Zelevinsky (Eds.), AIP Proceedings No.~995, Workshop on Nuclei and Mesoscopic Physics WNMP07, American Institute of Physics, Melville, N.Y., 2008, pp. 43--52.
X. Li and J. Paldus, Reduced multireference coupled-cluster method and its application to the pyridyne diradicals, J. Theor. and Comput. Chem. 7, 805-820 (2008).
X. Li, J.R. Gour, J. Paldus, and P. Piecuch, Role of quadruples in coupled-cluster description of low-lying states of diradicals, Chem. Phys. Lett. 461, 321-326 (2008).
X. Li and J. Paldus, Full potential energy curve for N2 by the reduced multireference coupled-cluster method, J. Chem. Phys. 129, 054104[1-12] (2008).
X. Li and J. Paldus, Electronic structure of organic diradicals: Evaluation of the performance of coupled cluster methods, J. Chem. Phys. 129, 174101[1-15] (2008).

Publications 2007

J. Paldus and X. Li, Correction for Triples at the Multireference Level of Coupled-Cluster Theories, Collect. Czech. Chem. Commun. 72, 100-120 (2007).
F. Holka, P. Neogrady, M. Urban, and J. Paldus, Hartree-Fock Stability and Broken Symmetry Solutions of O2- and S2- Anions in External Confinement, Collect. Czech. Chem. Commun. 72, 197-222 (2007).
X. Li and J. Paldus, Reduced Multireference Coupled-Cluster Method: Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions, J. Phys. Chem. A 111, 11189-11197 (2007).
X. Li and J. Paldus, Binding in transition metal complexes: Reduced Multireference Coupled-Cluster Study of the MCH2+ (M = Sc to Cu) Compounds, J. Chem. Phys. 126, 234303[1-9] (2007).
X. Li and J. Paldus, Real or artifactual symmetry breaking in the BNB radical: A multireference coupled cluster viewpoint, J. Chem. Phys. 126, 224304[1-7] (2007).

Publications 2006

J. Paldus and X. Li, Coupled-Cluster and Configuration-Interaction Approaches to Quasidegeneracy, in: J.-P. Julien, J. Maruani, D. Mayou, G. Delgado-Barrio, and S. Wilson (Eds.), Recent Advances in the Theory of Chemical and Physical Systems, Progress in Theoretical Chemistry and Physics, Vol. XV, Springer-Verlag, Berlin, 2006, pp. 13-44.
J. Paldus, Dynamical Groups, in: G. W. F. Drake (Ed.), Handbook of Atomic, Molecular and Optical Physics, 2nd ed., Part A: Mathematical Methods, Chap. 4, Spring Verlag, Berlin, 2006, pp. 87-100.
J. Paldus, Perturbation Theory, in: G. W. F. Drake (Ed.), Handbook of Atomic, Molecular and Optical Physics, 2nd ed., Part A: Mathematical Methods, Chap. 5, Spring Verlag, Berlin, 2006, pp. 101-114.
X. Li and J. Paldus, General-Model-Space State-Universal Coupled-Cluster Method: Excitation Energies of Water, Mol. Phys. 104, 661-676 (2006).
X. Li and J. Paldus, General-Model-Space State-Universal Coupled-Cluster Methods for Excited States: Diagonal Non-Iterative Triple Corrections, J. Chem. Phys. 124, 034112[1-14] (2006).
P.E.S. Wormer and J. Paldus, Angular Momentum Diagrams, Adv. Quantum Chem. 51, 59-123 (2006).
X. Li and J. Paldus, Diagonal Perturbative Triple Corrections to the General-Model-Space State-Universal Coupled-Cluster Method: Are They Warranted and Useful?, Mol. Phys. 104, 2047-2062 (2006).
X. Li and J. Paldus, Reduced Multireference Coupled-Cluster Method with Singles and Doubles: Perturbative Correctiond for Triples, J. Chem. Phys. 124, 174101[1-13] (2006).
X. Li and J. Paldus, A Truncated Version of Reduced Multireference Coupled-Cluster Method with Singles and Doubles and Noniterative Triples. Application to F2 and Ni(CO)n, (n = 1, 2, and 4), J. Chem. Phys. 125, 164107[1-12] (2006).
X. Li and J. Paldus, Singlet-Triplet Separation in BN and C2: Simple Yet Exceptional Systems for Advanced Correlated Methods, Chem. Phys. Lett. 431, 179-184 (2006).

Publications 2005

J. Pittner, X. Li, and J. Paldus, Multireference Brillouin-Wigner Coupled-Cluster Method with a General Model Space, Mol. Phys. 103, 2239-2245 (2005).
J. Paldus, The Beginnings of the Coupled-Cluster Theory: An Eywitness Account, in: C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Eds.), Theory and Applications of Computational Chemistry: The First Forty Years, Elsevier, Amsterdam, 2005, Chap. 7, pp. 115-147.
X. Li and J. Paldus, Recursive Generation of Natural Orbitals in a Truncated Orbital Space, Int. J. Quantum Chem. 105, 672-678 (2005).
X. Li and J. Paldus, State-Universal Multireference Coupled-Cluster Method using a General-Model-Space, in: T. Simos and G. Maroulis (Eds.), Advances in Computational Methods in Sciences and Engineering 2005 (ICCMSE 2005); Lecture Series on Computer and Computational Sciences, Vol. 4A, Brill Academic Publishers, Leiden, The Netherlands, 2005, pp. 796-799.

Publications 2004

J. Paldus, Commentary on the paper "Full CI Calculations on BH, H2O, NH3, and HF" by R. J. Harrison and N.C. Handy, Chem. Phys. Lett. 95, 386 (1983), in: H.F. Schaefer III, S. Colwell and D.C. Clary (Eds.), Selected Papers of N.C. Handy, Cambridge University Press, 2004, pp. 117-119.
J. Paldus and X. Li, Can We Avoid the Intruder-State Problem in the State-Universal Coupled-Cluster Approaches While Preserving Size Extensivity?, Coll. Czech Chem. Commun. 69, 90-104 (2004).
J. Paldus and X. Li, Continuous Groups and Molecular Electronic Structure, in D.H. Feng, F. Iachello, J.-L. Ping, and F. Wang (Eds.), The Intellectual Path of J.-Q. Chen: A Memorial, World Scientific, Singapore, 2004, pp. 137-156.
X. Li and J. Paldus, Size Extensivity of a General-Model-Space State-Universal Coupled-Cluster Method, Int. J. Quantum Chem. 99, 914-924 (2004).
J. Paldus, X. Li, and N.D.K. Petraco, General-Model-Space State-Universal Coupled Cluster Method: Diagrammatic Approach, J. Math. Chem. 35, 213-249 (2004).
X. Li and J. Paldus, Performance of the General-Model-Space State-Universal Coupled-Cluster Method, J. Chem. Phys. 120, 5890-5902 (2004).

Publications 2003

J. Paldus, Coupled Cluster Methods, in S. Wilson (Ed.), Handbook of Molecular Physics and Quantum Chemistry, Vol. 2, Part 3, Chap. 19, J. Wiley & Sons Ltd., Chichester, 2003, pp. 272-313.
J.L. Stuber and J. Paldus, Symmetry Breaking in the Independent Particle Model, in E.J. Brandas and E.S. Kryachko (Eds.), Fundamental World of Quantum Chemistry, A Tribute Volume to the Memory of Per-Olov Lowdin, Vol. 1, Kluwer Academic Publishers, Dordrecht, The Netherlands, 2003, pp. 67-139.
I. Ema, J.M. Garcia de la Vega, G. Ramirez, R. Lopez, J. Fernandez Rico, H. Meissner, and J. Paldus, Polarized Basis Sets of Slater-type orbitals: H to Ne atoms, J. Comput. Chem. 24, 859-868 (2003).
X. Li and J. Paldus, An Accurate Determination of Ro-Vibrational Spectra using the Externally-Corrected Coupled-Cluster Approaches: LiH Ground State, J. Chem. Phys. 118, 2470-2481 (2003).
J. Paldus and X. Li, Externally-Corrected Coupled-Cluster Approaches: Energy vs Amplitude-Corrected CCSD, Coll. Czech. Chem. Commun. 68, 554-586 (2003).
J. Paldus and X. Li, Analysis of the Multireference State-Universal Coupled-Cluster Ansatz, J. Chem. Phys. 118, 6769-6783 (2003).
X. Li and J. Paldus, General-Model-Space State-Universal Coupled-Cluster Theory: Connectivity Conditions and Explicit Equations, J. Chem. Phys. 119, 5320-5333 (2003).
X. Li and J. Paldus, N-Reference, M-State Coupled-Cluster Method: Merging the State-Universal and Reduced Multireference Coupled-Cluster Theories, J. Chem. Phys. 119, 5334-5345 (2003).
X. Li and J. Paldus, The General-Model-Space State-Universal Coupled-Cluster Method Exemplied by the LiH Molecule, J. Chem. Phys. 119, 5346-5357 (2003).

Publications 2002

X. Li and J. Paldus, Simultaneous Account of Dynamic and Nondynamic Correlations Based on Complementarity of CI and CC Approaches, in: M.R. Hoffmann and K.G. Dyall (Eds.), Low-Lying Potential-Energy Surfaces, ACS Symposium Series No. 828, ACS Books, Washington, 2002, pp. 10-30.
J. Paldus and X. Li, Coupled-Cluster Approach to Correlation in Small Molecules. Energy vs. Amplitude Corrected Methods, in R.F. Bishop, T. Brandes, K.A. Gernoth, N.R. Walet, and Y. Xian (Eds.), Advances in Quantum Many-Body Theory, Vol. 5, Proceedings of the 11th Conference on Recent Progress in Many Body Physics, World Scientic, Singapore, 2002, pp. 393-404.
J.L. Stuber and J. Paldus, Coupled Cluster Approach to Electron Densities, J. Mol. Struct. (Theochem) 591, 219-230 (2002).
X. Li and J. Paldus, Energy versus Amplitude-Corrected Coupled-Cluster Approaches. III. Accurate Computation of Spectroscopic Data Exemplified on the HF Molecule, J. Chem. Phys. 117, 1941-1955 (2002).

Publications 2001

H. Meissner and J. Paldus, Analytic Energy Derivatives for the Direct Iterative Approach to the Generalized Bloch Equation, Coll. Czech. Chem. Commun. 66, 1164-1190 (2001).
X. Li and J. Paldus, Energy versus Amplitude Corrected Coupled-Cluster Approaches. I., J. Chem. Phys. 115, 5759-5773 (2001).
X. Li and J. Paldus, Energy versus Amplitude Corrected Coupled-Cluster Approaches. II. Breaking the Triple Bond, J. Chem. Phys. 115, 5774-5783 (2001).

Publications 2000

J. Planelles, G. Peris, and J. Paldus, Reciprocal Adjustment of Approximate Coupled Cluster and Configuration Interaction Approaches, Int. J. Quantum Chem. 77, 693-703 (2000).
P.-D. Fan, J.-Q. Chen, and J. Paldus, Algebraic Solutions for Point Groups: Cubic Groups G in the Group Chain G>T>D2>C2, Int. J. Quantum Chem. 76, 585-599 (2000).
X. Li and J. Paldus, Effect of Spin Contamination on the Prediction of Barrier Heights by Coupled Cluster theory: F + H2 -> HF + H Reaction , Int. J. Quantum Chem. 77, 281-290 (2000).
X. Li and J. Paldus, Unitary Group Based Coupled Cluster Method for Open-Shell Singlets: Application to the a 1-Delta State of OH+, J. Mol. Structure (Theochem) 527, 165-172 (2000).
H. Meissner and J. Paldus, Direct Iterative Solution of the Generalized Bloch Equation. II. A General Formalism for Many-Electron Systems, J. Chem. Phys. 113, 2594-2611 (2000).
H. Meissner and J. Paldus, Direct Iterative Solution of the Generalized Bloch Equation. III. Application to H2-Cluster Models, J. Chem. Phys. 113, 2612-2621 (2000).
H. Meissner and J. Paldus, Direct Iterative Solution of the Generalized Bloch Equation. IV. Application to H2, LiH, BeH, and CH2, J. Chem. Phys. 113, 2622-2637 (2000).
X. Li and J. Paldus, Reduced Multireference Coupled Cluster Method. IV. Open-Shell Systems, Mol. Phys. 98, 1185-1199 (2000).
X. Li and J. Paldus, A Truncated Version of the Reduced Multireference Coupled Cluster Method with Perturbation Selection of Higher than Pair Clusters, Int. J. Quantum Chem. 80, 743-756 (2000).
H. Meissner and J. Paldus, Direct Iterative Solution of the Generalized Bloch Equation. V. Application to N2, Int. J. Quantum Chem. 80, 782-798 (2000).
X. Li and J. Paldus, Reduced Multireference Coupled Cluster Method: Ro-vibrational Spectra of N2, J. Chem. Phys. 113, 9966-9977 (2000).

Publications 1999

X. Li, I. Grabowski, K. Jankowski, and J. Paldus, Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost-Linear Coupled Cluster Methods with Singles and Doubles, Advan. Quantum Chem. 36, 231-251 (1999).
X. Li and J. Paldus, Simultaneous Handling of Dynamical and Nondynamical Correlation via Reduced Multireference Coupled Cluster Method: Geometry and Harmonic Force Field of Ozone, J. Chem. Phys. 110, 2844-2852 (1999).
J. Paldus and X. Li, A Critical Assessment of Coupled Cluster Method in Quantum Chemistry, Advan. Chem. Phys. 110, 1-175 (1999).
J. Paldus and X. Li, Valence Bond Description of pi-Electron Systems, in: Z.B. Maksic and W.J. Orville-Thomas (Eds.), Pauling's Legacy: Modern Modelling of the Chemical Bond, Chap. 17, Theoretical and Computational Chemistry Series, Vol. 6, Elsevier, Amsterdam, 1999, pp. 481-501.
X. Li and J. Paldus, Size Dependence of the X 1Ag -> 1 1Bu Excitation Energy in Linear Polyenes, Int. J. Quantum Chem. 74, 177-192 (1999).
J. Paldus and X. Li, Electron Correlation in Small Molecules: Grafting CI onto CC, in: P. Surjan (ed.), Correlation and Localization, Series in: Topics in Current Chemistry, Vol. 203, Springer-Verlag, Berlin, 1999, pp. 1-20.
G. Peris, J. Planelles, J.-P. Malrieu, and J. Paldus, Perturbatively Selected CI as an Optimal Source for Externally Corrected CCSD, J. Chem. Phys. 110, 11708-11716 (1999).

Publications 1998

G. Peris, F. Rajadell, X. Li, J. Planelles, and J. Paldus, Externally Corrected Singles and Doubles Coupled Cluster Methods for Open Shell Systems. II. Applications to the Low-Lying Doublet States of OH, NH2, CH3, and CN Radicals, Mol. Phys. 94, 235-248 (1998).
X. Li and J. Paldus, Unitary Group Based Open-Shell Coupled Cluster Method with Corrections for Connected Triexcited Clusters. I. Theory, Int. J. Quantum Chem. 70, 65-75 (1998).
X. Li and J. Paldus, Unitary Group Based Open-Shell Coupled Cluster Method with Corrections for Connected Triexcited Clusters. II. Applications, Mol. Phys. 94, 41-54 (1998).
P. Piecuch, V. Spirko, A.E. Kondo, and J. Paldus, Vibrational Dependence of the Dipole Moment and Radiative Transition Probabilities in the X 1Sigma+ State of HF: A Linear-Response Coupled-Cluster Study, Mol. Phys. 94, 55-64 (1998).
X. Li and J. Paldus, Reduced Multireference CCSD Method. II. Application to Potential Energy Surfaces of HF, F2, and H2O, J. Chem. Phys. 108, 637-648 (1998).
X. Li and J. Paldus, Dissociation of N2 Triple Bond: A Reduced Multireference CCSD Study, Chem. Phys. Lett. 286, 145-154 (1998).
P. Piecuch, V. Spirko, and J. Paldus, Dipole Moment and Polarizability of Ammonia: A Linear-Response Coupled-Cluster Study, Polish J. Chem. 72, 1635-1656 (1998).
X. Li and J. Paldus, Singlet-Triplet Splitting in Methylene: An Accurate Description of Dynamic and Nondynamic Correlation by Reduced Multireference Coupled Cluster Method, Coll. Czech. Chem. Commun. 63, 1381-1393 (1998).

Publications 1997

G. Peris, J. Planelles, and J. Paldus, Single Reference CCSD Approach Employing Three and Four Body CAS SCF Corrections. A Preliminary Study of a Simple Model, Int. J. Quantum Chem. 62, 137-151 (1997).
H. Guo and J. Paldus, Estimates of the Structure and Dimerization Energy of Polyacetylene from Ab Initio Calculations on Finite Polyenes, Int. J. Quantum Chem. 63, 345-360 (1997).
X. Li and J. Paldus, Perturbation Theory for Low-Spin Open-Shell States, Advan. Quantum Chem. 28, 15-32 (1997).
X. Li and J. Paldus, Unitary Group Based Coupled Cluster Methods and Calculation of Molecular Properties, in: R. J. Bartlett (Ed.), Recent Advances in Coupled-Cluster Methods, Series on: Recent Advances in Computational Chemistry, Vol. 3, World Scientic, Singapore, 1997, pp. 183-219.
P. Piecuch and J. Paldus, The Convergence of Energy Expansions for Molecules in Electrostatic Fields: A Linear-Response Coupled-Cluster Study, J. Math. Chem. 21, 51-70 (1997).
X. Li, G. Peris, J. Planelles, F. Rajadell, and J. Paldus, Externally Corrected Singles and Doubles Coupled Cluster Methods for Open-Shell Systems, J. Chem. Phys. 107, 90-98 (1997).
X. Li and J. Paldus, Reduced Multireference CCSD Method: An Effective Approach to Quasidegenerate States, J. Chem. Phys. 107, 6257-6269 (1997).

Publications 1996

J. Paldus, Dynamical Groups, in: G. W. F. Drake (Ed.), Atomic, Molecular and Optical Physics Handbook, Sec. II, Mathematical Methods, Chap. 4, American Institute of Physics, New York, 1996, pp. 65-75.
J. Paldus, Perturbation Theory, in: G. W. F. Drake (Ed.), Atomic, Molecular and Optical Physics Handbook, Sec. II, Mathematical Methods, Chap. 5, American Institute of Physics, New York, 1996, pp. 76-87.
X. Li and J. Paldus, Valence Bond Description of Spin Properties of pi-Conjugated Systems, Chem. Phys. 204, 447-462 (1996).
X. Li and J. Paldus, Bond Length Alternation in Cyclic Polyenes. VII. Valence Bond Theory Approach, Int. J. Quantum Chem. 60, 513-527 (1996).
P. Piecuch, A.E. Kondo, V. Spirko, and J. Paldus, Molecular Quadrupole Moment Functions of HF and N2. I. Ab Initio Linear-Response Coupled Cluster Results, J. Chem. Phys. 104, 4699-4715 (1996).
V. Spirko, P. Piecuch, A.E. Kondo, and J. Paldus, Molecular Quadrupole Moment Functions of HF and N2. II. Rovibrational Effects, J. Chem. Phys. 104, 4716-4727 (1996).
J. Paldus and X. Li, Calculation of Static Molecular Properties in the Framework of the Unitary Group Based Coupled Cluster Approach, Can. J. Chem. 74, 918-930 (1996).
A.E. Kondo, P. Piecuch, and J. Paldus, Orthogonally Spin-Adapted Single-Reference Coupled-Cluster Formalism: Linear Response Calculation of Higher-Order Static Properties, J. Chem. Phys. 104, 8566-8585 (1996).
X. Li and J. Paldus, A Unitary Group Based Open-Shell Coupled Cluster Study of Vibrational Frequencies in Ground and Excited States of First Row Diatomics, J. Chem. Phys. 104, 9555-9562 (1996).
P. Piecuch, R. Tobo la, and J. Paldus, Approximate Account of Connected Quadruply-Excited Clusters in Single-Reference Coupled-Cluster Theory via Cluster Analysis of Projected Unrestricted Hartree-Fock Wave Function, Phys. Rev. A 54, 1210-1241 (1996).
P. Piecuch, V. Spirko, and J. Paldus, Molecular Quadrupole Moment Function of Ammonia, J. Chem. Phys. 105,11068-11074 (1996).

Publications 1991-1995

N. Bajpai, C.R. Sarma, and J. Paldus, Dense Indexing Scheme for Limited Configuration Interaction Calculations with Determinantal Basis, J. Mol. Structure (Theochem) 227, 67-77 (1991).
K. Jankowski, J. Paldus, and P. Piecuch, Method of Moments Approach and Coupled Cluster Theory, Theor. Chim. Acta 80, 223-243 (1991).
X. Li and J. Paldus, Valence Bond Approach to the Pariser-Parr-Pople Hamiltonian and Its Application to Simple pi-Electron Systems, J. Mol. Structure (Theochem) 229, 249-278 (1991).
K. Jankowski, J. Paldus, and J. Wasilewski, Cluster Relations for Multi-Reference Coupled-Cluster Theories: A Model Study, J. Chem. Phys. 95, 3549-3561 (1991).
P. Piecuch and J. Paldus, On the Solution of Coupled-Cluster Equations in the Fully Correlated Limit of Cyclic Polyene Model, Int. J. Quantum Chem., Symp. 25, 9-34 (1991).
J. Paldus and X. Li, PPP-VB Theory of pi-Electron Systems: Electron Delocalization, Molecular Symmetry and Resonance, Israel J. Chem. 31, 351-362 (1991).
J. Cizek, K. Hashimoto, J. Paldus, and M. Takahashi, Relationship Between Lieb and Wu Approach and Standard Configuration Interaction Method for the B2u- State of the Hubbard Model of Benzene, Israel J. Chem. 31, 423-426 (1991).
P. Piecuch, J. Cizek, and J. Paldus, Behavior of the Coupled Cluster Energy in the Strongly Correlated Limit of the Cyclic Polyene Model. Comparison with the Exact Results, Int. J. Quantum Chem. 42, 165-191 (1992).
X. Li and J. Paldus, Valence Bond Approach Exploiting Clird Algebra Realization of Rumer-Weyl Basis, Int. J. Quantum Chem. 41, 117-146 (1992).
J. Paldus and P. Piecuch, Electron Correlation in One Dimension: Coupled Cluster Approaches to Cyclic Polyene pi-Electron Models, Int. J. Quantum Chem. 42, 135-164 (1992).
J. Paldus and X. Li, Lie Algebraic Approach to Valence Bond Theory of pi-Electron Systems: A Preliminary Study of Excited States, in: A. Frank, T.H. Seligman, and K.B. Wolf (Eds.), Group Theory in Physics, AIP Conference Proceedings, Nr. 266, American Institute of Physics, New York, 1992, pp. 159-178.
P. Piecuch and J. Paldus, Orthogonally Spin-Adapted Multi-Reference Hilbert Space Coupled-Cluster Formalism: Diagrammatic Formulation, Theor. Chim. Acta 83, 69-103 (1992).
J. Paldus, Coupled Cluster Theory, in: S. Wilson and G.H.F. Diercksen (Eds.), Methods in Computational Molecular Physics, NATO ASI Series, Series B: Physics, Vol. 293, Plenum, New York, 1992, pp. 99-194.
J. Paldus, Unitary Group Approach to Many-Electron Correlation Problem, in: S. Wilson and G.H.F. Diercksen (Eds.), Methods in Computational Molecular Physics, NATO ASI Series, Series B: Physics, Vol. 293, Plenum, New York, 1992, pp. 57-63.
J. Paldus, P. Piecuch, B. Jeziorski, and L. Pylypow, Extension of Coupled Cluster Methodology to Open Shells: State Universal Approach, in: T.L. Ainsworth, C.E. Campbell, B.E. Clements, and E. Krotschek (Eds.), Recent Progress in Many Body Theories, Vol. 3, Plenum, New York, 1992, pp. 287-303.
K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, Applicability of Valence-Universal Multi-Reference Coupled-Cluster Theories in Quasidegenerate Electroni States. I. A Simple (H2)2 Model Study Using at Most Two-Body Amplitudes, J. Chem. Phys. 97, 7600-7612 (1992); 101, 1759 (1994) (E).
X. Li and J. Paldus, Unitary Group Tensor Operator Algebras for Many-Electron Systems. II. One- and Two-Body Matrix Elements, J. Math. Chem. 13, 273-316 (1993).
J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Application of Hilbert-Space Coupled-Cluster Theory to Simple (H2)2 Model Systems. I. Planar Models, Phys. Rev. A 47, 2738-2782 (1993).
J. Paldus and M.D. Gould, Unitary Group Approach to Reduced Density Matrices II. One-Electron Charge and Spin Density Algebra, Theor. Chim. Acta 86, 83-96 (1993).
X. Li and J. Paldus, Unitary Group Tensor Operator Algebras for Many-Electron Systems. III. Matrix Elements in U(n1+n2) > U(n1)xU(n2) Partitioned Basis, J. Math. Chem. 14, 325-355 (1993).
J. Paldus and X. Li, Unitary Group Approach to Valence Bond and Coupled Cluster Methods, in: B. Gruber (Ed.), Symmetries in Science VI: From the Rotation Group to Quantum Algebras, Plenum, New York, 1993, pp. 573-592.
P. Piecuch, R. Tobola, and J. Paldus, Approximate Account of Connected Quadruply-Excited Clusters in Multi-Reference Hilbert-Space Coupled-Cluster Theory: Application to Planar H4 Models, Chem. Phys. Lett. 210, 243-252 (1993).
X. Li and J. Paldus, Multi-Configurational Spin-Adapted Single-Reference Coupled-Cluster Formalism, Int. J. Quantum Chem., Symp. 27, 269-285 (1993).
J. Paldus, Algebraic Approach to Coupled Cluster Theory, in: G. L. Malli (Ed.), Relativistic and Electron Correlation Effects in Molecules and Solids, NATO ASI Series, Series B: Physics, Vol. 318, Plenum, New York, 1994, pp. 207-282.
P. Piecuch and J. Paldus, Application of Hilbert-Space Coupled-Cluster Theory to Simple (H2)2 Model Systems. II. Non-Planar Models, Phys. Rev. A 49, 3479-3514 (1994).
J. Paldus, Many-Electron Correlation Problem and Lie Algebras, in: Contemporary Mathematics, Vol. 160, American Mathematical Society, Providence, R.I., 1994, pp. 209-236.
M.D. Gould, J. Paldus, and J. Cizek, Quasispin and the Pseudo-Orthogonal Group in the Hubbard Model, Int. J. Quantum Chem. 50, 207-231 (1994).
X. Li, P. Piecuch, and J. Paldus, A Study of 1A1 - 3B1 Separation in CH2 Using Orthogonally Spin-Adapted State-Universal and State-Speciffic Coupled-Cluster Methods, Chem. Phys. Lett. 224, 267-274 (1994).
J. Paldus and J. Planelles, Valence Bond Corrected Single Reference Coupled Cluster Approach. I. General Formalism, Theor. Chim. Acta 89, 13-31 (1994).
J. Planelles, J. Paldus, and X. Li, Valence Bond Corrected Single Reference Coupled Cluster Approach. II. Application to PPP Model Systems, Theor. Chim. Acta 89, 33-57 (1994).
J. Planelles, J. Paldus, and X. Li, Valence Bond Corrected Single Reference Coupled Cluster Approach. III. Simple Model of Bond Breaking or Formation, Theor. Chim. Acta 89, 59-76 (1994).
K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, Applicability of Valence-Universal Multireference Coupled-Cluster Theories to Quasidegenerate Electronic States. II. Models Involving Three-Body Amplitudes, J. Chem. Phys. 101, 3085-3095 (1994).
U. Taneri and J. Paldus, Evaluation of Group Theoretical Characteristics Using the Symbolic Manipulation Language MAPLE, Int. J. Quantum Chem., Symp. 28, 139-154 (1994).
P. Piecuch and J. Paldus, Orthogonally Spin-Adapted State-Universal Coupled-Cluster Formalism: Implementation of the Complete Two-Reference Theory Including Cubic and Quartic Coupling Terms, J. Chem. Phys. 101, 5875-5890 (1994).
X. Li and J. Paldus, Automation of the Implementation of Spin-Adapted Open-Shell Coupled-Cluster Theories Relying on the Unitary Group Formalism, J. Chem. Phys. 101, 8812-8826 (1994).
P. Piecuch, X. Li, and J. Paldus, An Ab Initio Determination of 1A1 - 3B1 Energy Gap in CH2 Using Orthogonally Spin-Adapted State-Universal and State-Specific Coupled-Cluster Methods, Chem. Phys. Lett. 230, 377-386 (1994).
X. Li and J. Paldus, Computation of Ionization Potentials Using the Unitary Group Based Open-Shell Coupled-Cluster Theory, Chem. Phys. Lett. 231, 1-8 (1994).
M. Takahashi, P. Bracken, J. Cizek, and J. Paldus, Perturbation Expansion of the Ground State Energy for the One-Dimensional Cyclic Hubbard System in the Huckel Limit, Int. J. Quantum Chem. 53, 457-466 (1995).
X. Li and J. Paldus, Spin-Adapted Open-Shell State-Selective Coupled Cluster Approach and Doublet Stability of Its Hartree-Fock Reference, J. Chem. Phys. 102, 2013-2023 (1995).
A.E. Kondo, P. Piecuch, and J. Paldus, Orthogonally Spin-Adapted Single-Reference Coupled-Cluster Formalism: Linear Response Calculation of Static Properties, J. Chem. Phys. 102, 6511-6524 (1995).
X. Li and J. Paldus, Unitary-Group-Based State Specic Open-Shell-Singlet Coupled Cluster Method: Application to Ozone and Comparison with Hilbert and Fock Space Theories, J. Chem. Phys. 102, 8059-8070 (1995).
X. Li and J. Paldus, Unitary Group Based State-Selective Coupled-Cluster Method: Comparison of the First-Order Interacting Space and the Full Single and Double Excitation Space Approximations, J. Chem. Phys. 102, 8897-8905 (1995).
P. Piecuch, R. Tobola, and J. Paldus, Coupled Cluster Approaches with an Approximate Account of Triply and Quadruply Excited Clusters: Implementation of the Orthogonally Spin-Adapted CCD+ST(CCD), CCSD+T(CCSD) and ACPQ+ST(ACPQ) Formalisms, Int. J. Quantum Chem. 55, 133-146 (1995).
X. Li and J. Paldus, Comparison of the Open-Shell State-Universal and State-Selective Coupled Cluster Theories: H4 and H8 Models, J. Chem. Phys. 103, 1024-1034 (1995).
P. Piecuch and J. Paldus, Property Evaluation Using the Two-Reference State-Universal Coupled-Cluster Method, J. Phys. Chem. 99, 15354-15368 (1995).
B. Jeziorski, J. Paldus and P. Jankowski, Unitary Group Approach to Spin-Adapted Open-Shell Coupled-Cluster Theory, Int. J. Quantum Chem. 56, 129-155 (1995).
X. Li and J. Paldus, Unitary Group Based Open-Shell Coupled Cluster Approach and Triplet and Open-Shell Singlet Stabilities of Hartree-Fock References Open-Shell Coupled-Cluster Theory, J. Chem. Phys. 103, 6536-6547 (1995).

Publications 1986-1990

J. Cizek, R.J. Damburg, S. Grabowski, V. Grecchi, E.M. Harrell II, J.G. Harris, S. Nakai, J. Paldus, R.Kh. Propin, and H.J. Silverstone, 1/R Expansion for H2+: Calculation of Exponentially Small Terms and Asymptotics, Phys. Rev. A 33, 12-54 (1986).
M. Takahashi, J. Cizek, and J. Paldus, Determination of the Radius of Convergence of the Perturbation Expansion Using Pade Approximants. Application to the Huckel Limit of the Hubbard Model for Finite Cyclic Polyene, Phys. Rev. B 33, 1203-1205 (1986).
M. Benard, W.G. Laidlaw, and J. Paldus, Instabilities of Hartree-Fock Solutions for Cyclic Six-Centre 10pi Heteronuclear Networks, Chem. Phys. 103, 43-53 (1986).
M.D. Gould and J. Paldus, Parafermi Algebras and the Many-Electron Correlation Problem, Phys. Rev. A 34, 804-814 (1986).
M. Takahashi and J. Paldus, Time-Dependent Coupled Cluster Approach: Excitation Energy Calculation using an Orthogonally Spin-Adapted Formalism, J. Chem. Phys. 85, 1486-1501 (1986).
M.D. Gould and J. Paldus, Unitary Group Approach to General System Partitioning. I. Calculation of U(n=n1+n2) > U(n1)xU(n2) Reduced Matrix Elements and Reduced Wigner Coefficients, Int. J. Quantum Chem. 30, 327-363 (1986).
J. Paldus, Group Theoretical Approaches to Many-Electron Correlation Problem, in: B. Gruber and R. Lenczewski (Eds.), Symmetries in Science II, Plenum, New York, 1986, pp. 429-446.
J. Paldus, M.-J. Gao, and J.-Q. Chen, Clifford Algebra Unitary Group Approach to Many-Electron System Partitioning, Phys. Rev. A 35, 3197-3217 (1987).
M.-J. Gao, J.-Q. Chen, and J. Paldus, Point Group Symmetry Adaptation in Clifford Algebra Unitary Group Approach, Int. J. Quantum Chem. 32, 133-147 (1987).
J. Katriel and J. Paldus, Explicit Expression for the Product of the Classes of Transpositions with an Arbitrary Class of the Symmetric Group, in: R. Gilmore (Ed.), Proceedings of the 15th International Colloquium on Group Theoretical Methods in Physics, World Scientific, Singapore, 1987, pp. 503-506.
M.D. Gould and J. Paldus, Parastatistics and the Clifford Algebra Unitary Group Approach to the Many-Electron Correlation Problem, J. Math. Phys. 28, 2304-2309 (1987).
B.G. Adams, J. Cizek, and J. Paldus, Lie Algebraic Methods and Their Applications to Simple Quantum Systems, Advan. Quantum Chem. 19, 1-85 (1987); Also reprinted in: A. Bohm, Y. Ne'eman, and A.O. Barut (Eds.), Dynamical Groups and Spectrum Generating Algebras, World Scientific, Singapore, 1988, pp. 103-207.
J. Cizek, J. Paldus, U.W. Ramgulam, and F. Vinette, Two-Point Pade Approximants and Polarographic Kinetic Currents, Progr. Surface Sci. 25, 17-39 (1987).
J. Paldus and B. Jeziorski, Clifford Algebra and Unitary Group Formulations of the Many-Electron Problem, Theor. Chim. Acta 73, 81-103 (1988).
B. Jeziorski and J. Paldus, Spin-Adapted Multi-Reference Coupled-Cluster Approach to Many-Electron Correlation Problem: Linear Approximation for Two Closed-Shell-Type Reference Configurations, J. Chem. Phys. 88, 5673-5687 (1988).
J. Paldus, P.E.S. Wormer, and M. Benard, Coupled-Pair Theories and Davidson-Type Corrections for Quasidegenerate States: H4 Model Revisited, Coll. Czech. Chem. Commun. 53, 1919-1942 (1988).
J. Paldus, Lie Algebraic Approach to the Many-Electron Correlation Problem, in: D.G. Truhlar (Ed.), Mathematical Frontiers in Computational Chemical Physics, IMA Series, vol. 15, Springer-Verlag, Berlin, 1988, pp. 262-299.
K. Hashimoto, J. Cizek, and J. Paldus, Convergence Radii of the Perturbation Expansions for the Ground State Energies of Finite Hubbard Models, Int. J. Quantum Chem. 34, 407-415 (1988).
J. Paldus, J. Cizek, and B. Jeziorski, Coupled Cluster Approach or Quadratic Configuration Interaction?, J. Chem. Phys. 90, 4356-4362 (1989).
B. Jeziorski and J. Paldus, Valence Universal Exponential Ansatz and the Cluster Structure of Multi-Reference Configuration Interaction Wave Function, J. Chem. Phys. 90, 2714-2731 (1989).
J. Paldus, L. Pylypow, and B. Jeziorski, Spin-Adapted Multi-Reference Coupled-Cluster Formalism Including Non-Linear Terms and Its Application to the H4 Model System, in: U. Kaldor (Ed.), Many-Body Methods in Quantum Chemistry, Lecture Notes in Chemistry, Vol. 52, Springer-Verlag, Berlin, 1989, pp. 151-170.
C.R. Sarma, J. Paldus, and Y. Ohrn, Spin-Adaptation of Antisymmetrized Geminal Product Wave Functions, Int. J. Quantum Chem. 36, 35-48 (1989).
S. Zarrabian, C.R. Sarma, and J. Paldus, Vectorizable Approach to Molecular CI Problems Using Determinantal Basis, Chem. Phys. Lett. 155, 183-188 (1989).
J. Cizek, F. Vinette, and J. Paldus, Diagrammatic Approach to the Calculation of the Lower Bounds Using Optimized Inner Projection Technique. Application to the Cyclic Polyene Model, in: U. Kaldor (Ed.), Many-Body Methods in Quantum Chemistry, Lecture Notes in Chemistry, Vol. 52, Springer-Verlag, Berlin, 1989, pp. 23-42.
P. Piecuch and J. Paldus, Orthogonally Spin-Adapted Coupled Cluster Equations Involving Singly and Doubly Excited Clusters. Comparison of Dirent Procedures for Spin-Adaptation, Int. J. Quantum Chem. 36, 429-453 (1989).
J. Paldus, S. Rettrup, and C.R. Sarma, Clifford Algebra Realization of Rumer-Weyl Basis, J. Mol. Structure (Theochem) 199, 85-101 (1989).
X. Li and J. Paldus, Explicit Representation of Gel'fand-Tsetlin States in Clifford Algebra Unitary Group Approach, Int. J. Quantum Chem. 36, 127-140 (1989).
J. Paldus, Hartree-Fock Stability and Symmetry Breaking, in: R. Carbo and M. Klobukowski (Eds.) Self-Consistent Field: Theory and Applications, Elsevier, Amsterdam, 1990, pp. 1-45.
X. Li and J. Paldus, Unitary Group Tensor Operator Algebras for Many-Electron Systems. I. Clebsch-Gordan and Racah Coefficients, J. Math. Chem. 4, 295-353 (1990).
X. Li and J. Paldus, Relationship between SN and U(n) Isoscalar Factors and Higher-Order U(n) Invariants, J. Math. Phys. 31, 1589-1599 (1990).
S. Zarrabian and J. Paldus, Applicability of Multi-Reference Many-Body Perturbation Theory to the Determination of Potential Energy Surfaces: A Model Study, Int. J. Quantum Chem. 38, 761-778 (1990).
J. Cizek, F. Vinette, and J. Paldus, Explicit Algebraic Form of Coupled Cluster Equations for the PPP Model of Benzene with an Approximate Inclusion of Triexcited Clusters, Int. J. Quantum Chem. 38, 831-851 (1990).
M. Jeziorska, J.Z. Stolarczyk, J. Paldus, and H.J. Monkhorst, Exact Hartree-Fock Exchange in One-Dimensional Metals. II., Phys. Rev. B 41, 12473-12483 (1990).
M.D. Gould and J. Paldus, Spin-Dependent Unitary Group Approach. I. General Formalism, J. Chem. Phys. 92, 7394-7401 (1990).
J. Paldus, J. Cizek, and B. Jeziorski, Coupled Cluster Approach or Quadratic Configuration Interaction?: Reply to Comment by Pople, Head-Gordon, and Raghavachari, J. Chem. Phys. 93, 1485-1486 (1990).
M.D. Gould, J. Paldus, and G.S. Chandler, Unitary Group Approach to Reduced Density Matrices, J. Chem. Phys. 93, 4142-4153 (1990).
P. Piecuch and J. Paldus, Coupled Cluster Approaches with an Approximate Account of Triexcitations and the Optimized Inner Projection Technique. I. General Orthogonally Spin-Adapted Formalism, Theor. Chim. Acta 78, 65-128 (1990).
P. Piecuch, S. Zarrabian, J. Paldus, and J. Cizek, Coupled Cluster Approaches with an Approximate Account of Triexcitations and the Optimized Inner Projection Technique. II. Coupled Cluster Results for Cyclic Polyene Model Systems, Phys. Rev. B 42, 3351-3379 (1990).
P. Piecuch, S. Zarrabian, J. Paldus, and J. Cizek, Coupled Cluster Approaches with an Approximate Account of Triexcitations and the Optimized Inner Projection Technique. III. Lower Bounds to the Ground State Correlation Energy of Cyclic Polyene Model Systems, Phys. Rev. A 42, 5155-5167 (1990).

Publications 1981-1985

J. Paldus, Unitary Group Approach to Many-Electron Correlation Problem, in: J. Hinze (Ed.), The Unitary Group for the Evaluation of Electronic Energy Matrix Elements, Lecture Notes in Chemistry, vol. 22, Springer-Verlag, Berlin, 1981, pp. 1-50.
B.G. Adams and J. Paldus, Symmetry Adapted Coupled Pair Approach to the Many-Electron Correlation Problem. I. LS-Adapted Theory for Closed-Shell Atoms, Phys. Rev. A 24, 2302-2315 (1981).
B.G. Adams, K. Jankowski, and J. Paldus, Symmetry Adapted Coupled Pair Approach to the Many-Electron Correlation Problem. II. Application to the Be Atom, Phys. Rev. A 24, 2316-2329 (1981).
B.G. Adams, K. Jankowski, and J. Paldus, Symmetry Adapted Coupled Pair Approach to the Many-Electron Correlation Problem. III. Approximate Coupled Pair Approach for the Be Atom, Phys. Rev. A 24, 2330-2338 (1981).
J. Paldus, P.E.S. Wormer, F. Visser, and A. van der Avoird, Relationship between Configuration Interaction and Coupled Cluster Approaches, J. Chem. Phys. 76, 2458-2470 (1982).
B.G. Adams, J. Cizek, and J. Paldus, Representation Theory of so(4,2) for the Perturbation Treatment of Hydrogenic Type Hamiltonians by Algebraic Methods, Int. J. Quantum Chem. 21, 153-171 (1982).
A. Pellegatti, J. Cizek, and J. Paldus, Numerical Estimates of the Convergence of the Rayleigh-Schrodinger Perturbation Expansion for the Energy Levels of Various Models of the Benzene Molecule, Int. J. Quantum Chem. 21, 147-151 (1982).
P.E.S. Wormer, F. Visser, and J. Paldus, Conjugate Gradient Method for the Solution of Linear Equations: Application to Molecular Electronic Structure Calculations, J. Comp. Phys. 48, 23-44 (1982).
J. Paldus, P.E.S. Wormer, F. Visser, and A. van der Avoird, Relationship between Configuration Interaction and Coupled Cluster Approaches, in: W. C. Nieuwpoort (Ed.), Proceedings of the Fifth Seminar on Computational Methods in Quantum Chemistry, University of Groningen, Holland, Max Planck Institute, Munchen, 1982, pp. 13-30.
J. Paldus and M.J. Boyle, Cluster Analysis of the Full Configuration Interaction Wavefunctions of Cyclic Polyene Models, Int. J. Quantum Chem. 22, 1281-1305 (1982).
J. Paldus, Coupled Cluster Approaches to Many-Electron Correlation Problem, in: P.-O. Lowdin and B. Pullman (Eds.), New Horizons of Quantum Chemistry, D. Reidel, Dordrecht, The Netherlands, 1983, pp. 31-60.
S. Wilson, K. Jankowski, and J. Paldus, Applicability of Non-Degenerate Many-Body Perturbation Theory to Quasi-Degenerate Electronic States: A Model Study, Int. J. Quantum Chem. 23, 1781-1802 (1983).
J. Paldus and E. Chin, Bond Length Alternation in Cyclic Polyenes. I. Restricted Hartree-Fock Methods, Int. J. Quantum Chem. 24, 373-394 (1983).
J. Paldus, E. Chin, and M.G. Grey, Bond Length Alternation in Cyclic Polyenes. II. Unrestricted Hartree-Fock Method, Int. J. Quantum Chem. 24, 395-409 (1983).
R. Pauncz and J. Paldus, Bond Length Alternation in Cyclic Polyenes. III. Alternant Molecular Orbital Method, Int. J. Quantum Chem. 24, 411-423 (1983).
M. Takahashi, J. Paldus, and J. Cizek, Perturbation Theory and Electron Correlation in Extended Systems: Cyclic Polyene Model, Int. J. Quantum Chem. 24, 707-727 (1983).
J. Paldus and M. Takahashi, Bond Length Alternation in Cyclic Polyenes. IV. Finite Order Perturbation Theory Approach, Int. J. Quantum Chem. 25, 423-443 (1984).
A. Laforgue, J. Cizek, J. Paldus, and A. Pellegatti, Trigonometric Polynomial Interpolation of Quantum Mechanical Properties by Mutual Perturbation Approach, J. Chem. Phys. 80, 372-379 (1984).
M. Takahashi and J. Paldus, Bond Length Alternation in Cyclic Polyenes. V. Local Finite Order Perturbation Theory Approach, Int. J. Quantum Chem. 26, 349-371 (1984).
M. Takahashi and J. Paldus, Bond Length Alternation and Vibrational Spectra of Polyacetylene, Can. J. Phys. 62, 1226-1231 (1984).
J. Koutecky, D. Dohnert, P.E.S. Wormer, J. Paldus, and J. Cizek, Spin Properties of Radicaloid Alternant Hydrocarbons. Exact Solution for Representative Pariser-Parr-Pople Model Systems, J. Chem. Phys. 80, 2244-2246 (1984).
R.J. Damburg, R.Kh. Propin, S. Grabowski, V. Grecchi, E.M. Harrell II, J. Cizek, J. Paldus and H.J. Silverstone, 1/R Expansion for H2+: Analyticity, Summability, Asymptotics, and Calculation of Exponentially Small Terms, Phys. Rev. Lett. 52, 1112-1115 (1984).
R.J. Bartlett, C.E. Dykstra, and J. Paldus, Coupled Cluster Methods for Molecular Calculations, in: C.E. Dykstra (Ed.), Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, D. Reidel, Dordrecht, The Netherlands, 1984, pp. 127-159.
J. Paldus, M. Takahashi, and R.W.H. Cho, Degeneracy and Coupled Cluster Approaches , Int. J. Quantum Chem., Symp. 18, 237-244 (1984).
J. Paldus, J. Cizek, and M. Takahashi, Approximate Account of the Connected Quadruply Excited Clusters in the Coupled Pair Many Electron Theory, Phys. Rev. A 30, 2193-2209 (1984).
J. Paldus, M. Takahashi, and R.W.H. Cho, Coupled Cluster Approach to Electron Correlation in One Dimension: Cyclic Polyene Model in Delocalized Basis, Phys. Rev. B 30, 4267-4291 (1984).
J. Katriel, J. Paldus, and R. Pauncz, Generalized Dirac Identities and Explicit Relations between the Permutational Symmetry and the Spin Operators for Systems of Identical Particles, Int. J. Quantum Chem. 28, 181-202 (1985); 29, 171 (1986) (E).
M. Takahashi and J. Paldus, Coupled Cluster Approach to Electron Correlation in One Dimension. II. Cyclic Polyene Model in Localized Basis, Phys. Rev. B 31, 5121-5142 (1985).
S. Wilson, K. Jankowski, and J. Paldus, Applicability of Non-Degenerate Many-Body Perturbation Theory to Quasi-Degenerate Electronic States. II. A Two-State Model, Int. J. Quantum Chem. 28, 525-534 (1985).
J. Koutecky, J. Paldus, and J. Cizek, Alternancy Symmetry: A Unified Viewpoint, J. Chem. Phys. 83, 1722-1735 (1985).
J. Paldus and J. Cizek, Hartree-Fock Stability and Symmetry Breaking: Oxygen Doubly Negative Ion, Can. J. Chem. 63, 1803-1811 (1985).
M. Benard, W.G. Laidlaw, and J. Paldus, Hartree-Fock Instabilities in the Trisulphur-Trinitride Anion, Can. J. Chem. 63, 1797-1802 (1985).
H.J. Silverstone, J.G. Harris, J. Cizek, and J. Paldus, Asymptotics of High-Order Perturbation Theory for the One-Dimensional Anharmonic Oscillator by Quasi-Semiclassical Methods, Phys. Rev. A 32, 1965-1980 (1985).
C. R. Sarma and J. Paldus, Spinor Group and Its Restrictions, J. Math. Phys. 26, 1140-1145 (1985).
J. Paldus and J. Cizek, On the Derivation of Coupled Cluster Equations, Can. J. Phys. 63, 151-153 (1985).
J. Paldus and C.R. Sarma, Clifford Algebra Unitary Group Approach to Many-Electron Correlation Problem, J. Chem. Phys. 83, 5135-5152 (1985).
M. Takahashi and J. Paldus, Bond Length Alternation in Cyclic Polyenes. VI. Coupled Cluster Approach with Wannier Orbital Basis, Int. J. Quantum Chem. 28, 459-479 (1985).

Publications 1976-1980

J. Paldus, Many-Electron Correlation Problem: A Group Theoretical Approach, in: H. Eyring and D. J. Henderson (Eds.), Theoretical Chemistry: Advances and Perspectives, vol. 2, Academic, New York, 1976, pp. 131-290.
J. Paldus, Unitary Group Approach to the Many-Electron Correlation Problem: Relation of Gelfand and Weyl Tableau Formulations, Phys. Rev. A 14, 1620-1625 (1976).
J. Paldus, B. G. Adams, and J. Cizek, Application of Graphical Methods of Spin Algebras to Limited CI Approaches. I. Closed Shell Case, Int. J. Quantum Chem. 11, 813-848 (1977).
J. Paldus, B. G. Adams, and J. Cizek, Application of Graphical Methods of Spin Algebras to Limited CI Approaches. II. A Simple Open Shell Case, Int. J. Quantum Chem. 11, 849-867 (1977).
J. Paldus, Unitary Group Approach to the Many-Electron Correlation Problem, in: P. Phariseau and L. Scheire (Eds.), Electrons in Finite and Innite Structures, Plenum, New York, 1977, pp. 411-429.
J. Paldus, Correlation Problems in Atomic and Molecular Systems. V. Spin-Adapted Coupled Cluster Many-Electron Theory, J. Chem. Phys. 67, 303-318 (1977).
J. Paldus and A. Veillard, A Remark on Doublet Stability of Allyl Radical Restricted SCF Solutions, Chem. Phys. Lett. 50, 6-8 (1977).
J. Cizek and J. Paldus, An Algebraic Approach to Bound States of Simple One-Electron Systems, Int. J. Quantum Chem. 12, 875-896 (1977).
J. Paldus, J. Cizek, and A. Laforgue, The Relationship Between the Unrestricted and Projected Hartree-Fock Methods in a Simple Three-Electron Model System, Int. J. Quantum Chem. 13, 41-65 (1978).
J. Paldus and A. Veillard, Doublet Stability of Ab-Initio SCF Solutions for the Allyl Radical, Mol. Phys. 35, 445-459 (1978).
J. Paldus, J. Cizek, M. Saute, and A. Laforgue, Correlation Problems in Atomic and Molecular Systems. VI. Coupled Cluster Approach to Open Shell Systems, Phys. Rev. A 17, 805-815 (1978).
J. Paldus and P. E. S. Wormer, Calculation of Permutation Matrices Using Graphical Methods of Spin Algebras: Explicit Expressions for the Serber Coupling Case, Phys. Rev. A 18, 827-840 (1978).
M. Saute, J. Paldus, and J. Cizek, Correlation Problems in Atomic and Molecular Systems. VII. Application of the Open-Shell Coupled Cluster Approach to Simple pi-Electron Model Systems, Int. J. Quantum Chem. 15, 463-479 (1979).
J. Paldus, Unitary Group Approach to Molecular Electronic Structure, in: W. Beiglbock, A. Bohm and E. Takasugi (Eds.), Group Theoretical Methods in Physics, Proceedings of the Integrative Conference on Group Theory and Mathematical Physics, The University of Texas in Austin, 1978, Springer-Verlag, New York, 1979, pp. 51-65.
B. G. Adams and J. Paldus, Orthogonally Spin Adapted Coupled Cluster Theory for Closed Shell Systems Including Triexcited Clusters, Phys. Rev. A 20, 1-17 (1979).
P. E. S. Wormer and J. Paldus, Conguration Interaction Matrix Elements. I. An Algebraic Approach to the Relation between U(n) Generators and Permutat, Int. J. Quantum Chem. 16, 1307-1319 (1979).
J. Paldus and P. E. S. Wormer, Conguration Interaction Matrix Elements. II. Graphical Approach to the Relation between U(n) Generators and Permutations, Int. J. Quantum Chem. 16, 1321-1335 (1979).
J. E. Avron, B. G. Adams, J. Cizek, M. Clay, M. L. Glasser, P. Otto, J. Paldus, and E. R. Vrscay, The Bender-Wu Formula, SO(4,2) Dynamical Group, and the Zeeman Effect in Hydrogen, Phys. Rev. Lett. 43, 691-693 (1979). Also reprinted in: J. C. LeGuillou and J. Zinn-Justin (Eds.), Large-Order Behaviour of Perturbation Theory, North Holland, Amsterdam, 1990, pp. 247-249.
B. G. Adams, K. Jankowski, and J. Paldus, Quasi-Degeneracy and Coupled-Pair Theories, Chem. Phys. Lett. 67, 144-148 (1979).
J. Downing, J. Michl, J. Cizek, and J. Paldus, Multidimensional Interpolation by Polynomial Roots, Chem. Phys. Lett. 67, 377-380 (1979).
J. Paldus and M. J. Boyle, Unitary Group Approach to the Many-Electron Correlation Problem via Graphical Methods of Spin Algebras, Physica Scripta 21, 295-311 (1980).
J. Cizek and J. Paldus, Coupled Cluster Approach, Physica Scripta 21, 251-254 (1980).
J. Cizek, B. G. Adams, and J. Paldus, The Use of Algebraic Methods in Perturbation Theory, Physica Scripta 21, 364-365 (1980).
P. E. S. Wormer and J. Paldus, Configuration Interaction Matrix Elements. III. Spin Functions Relating the Unitary and Symmetric Group Approach, Int. J. Quantum Chem. 18, 841-866 (1980).
B. G. Adams, J. E. Avron, J. Cizek, P. Otto, J. Paldus, R. K. Moats, and H. J. Silverstone, Bender-Wu Formulas for Degenerate Eigenvalues, Phys. Rev. A 21, 1914-1916 (1980). Also reprinted in: J. C. LeGuillou and J. Zinn-Justin (Eds.), Large-Order Behavior of Perturbation Theory, North Holland, Amsterdam, 1990, pp. 256-258.
K. Jankowski and J. Paldus, Applicability of Coupled Pair Theories to Quasi-Degenerate Electronic States: A Model Study, Int. J. Quantum Chem. 18, 1243-1269 (1980).
J. Paldus, Particle-Hole Formulation of the Unitary Group Approach and Graphical Methods of Spin Algebras, in: M. F. Guest and S. Wilson (Eds.), Daresbury Study Weekend Series, nr. 12, Proceedings of the Daresbury StudyWeekend, 17-18 November, 1979, Science Research Council, Daresbury Laboratory, Daresbury, Warrington, 1980, pp. 40-48.
J. Paldus, K. Jankowski, B. G. Adams, and J. Cizek, Quasidegeneracy in Coupled-Pair Theories, in: M. F. Guest and S. Wilson (Eds.), Daresbury Study Weekend Series, nr. 12, Proceedings of the Daresbury StudyWeekend, 17-18 November, 1979, Science Research Council, Daresbury Laboratory, Daresbury, Warrington, 1980, pp. 92-97.
M. Benard and J. Paldus, Stability of Hartree-Fock Solutions and Symmetry Breaking in the Independent Particle Model: Ab Initio Case Study of the LCAO-MO-SCF Solutions for Finite Chains of Hydrogen Atoms, J. Chem. Phys. 72, 6546-6559 (1980).
J. Cizek, M. Clay, and J. Paldus, Asymptotic Behavior of the Ground State Energy Expansion for H2+ in Terms of Internuclear Separation, Phys. Rev. A 22, 793-796 (1980).
J. Paldus and M. J. Boyle, Particle-Hole Formulation of the Unitary Group Approach to the Many-Electron Correlation Problem. I. State Construction and Classiffication, Phys. Rev. A 22, 2299-2315 (1980).
M. J. Boyle and J. Paldus, Particle-Hole Formulation of the Unitary Group Approach to the Many Electron Correlation Problem. II. Matrix Element Evaluation, Phys. Rev. A 22, 2316-2339 (1980).

Publications 1971-1975

J. Paldus and J. Cizek, Stability Conditions for the Solutions of the HF Equations for Atomic and Molecular Systems. IV. A Study of Doublet Stability for Odd Linear Polyenic Radicals, J. Chem. Phys. 54, 2293-2303 (1971).
J. Cizek and J. Paldus, On the Correlation Problem in Atomic and Molecular Systems. III. Rederivation of the Coupled Pair Many Electron Theory Using the Traditional Quantum Chemical Methods, Int. J. Quantum Chem. 5, 359-379 (1971).
J. Cizek and J. Paldus, Stability Conditions for the Solutions of the Hartree-Fock Equations for Atomic and Molecular Systems. V. The Non-Analytic Behaviour of the Broken-Symmetry Solutions at the Branching Point, Phys. Rev. A 3, 525-527 (1971).
J. Cizek, J. Paldus, L. Sroubkova, and J. Vojtik, Full Configuration Interaction for the pi-Electron Model of Benzene. I. General Expressions for Singlets, Coll. Czech. Chem. Commun. 36, 599-617 (1971).
J. Paldus, J. Cizek, and L. Sroubkova, Full Configuration Interaction for the pi-Electron Model of Benzene. II. Correlation Energy and Low-Lying Singlet Excitation Energies, Coll. Czech. Chem. Commun. 36, 618-624 (1971).
J. Paldus, J. Cizek, and S. Sengupta, Geminal Localization in the Separated-Pair pi-Electronic Model of Benzene, J. Chem. Phys. 55, 2452-2462 (1971).
J. Paldus, J. Cizek, and I. Shavitt, Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the BH3 Molecule, Phys. Rev. A 5, 50-67 (1972).
S. Sengupta, J. Paldus, and J. Cizek, Geminal Localization in the Separated-Pair Model. II. Excited States of the pi-Electronic Model of Benzene, Int. J. Quantum Chem., Symp. 6, 153-169 (1972).
J. Cizek and J. Paldus, A Direct Calculation of the Excitation Energies of Closed-Shell Systems Using the Green Function Technique, Int. J. Quantum Chem., Symp. 6, 435-438 (1972).
J. Paldus, Diagrammatical Method for Geminals. I. Theory, J. Chem. Phys. 57, 638-651 (1972).
J. Paldus, S. Sengupta, and J. Cizek, Diagrammatical Method for Geminals. II. Applications, J. Chem. Phys. 57, 652-667 (1972).
J. Paldus and J. Cizek, Relation of the Coupled-Pair Theory, CI, and Some Other Many-Body Approaches, in: D. W. Smith and W. B. McRae (Eds.), Energy, Structure, and Reactivity, Wiley, New York, 1973, pp. 198-212.
J. Paldus, J. Cizek, and B. A. Keating, Stability of the Maximum Overlap (Brueckner) Independent Particle Wavefunctions, Phys. Rev. A 8, 640-649 (1973).
J. Paldus and H. C. Wong, Computer Generation of the Perturbation Theory Feynman Diagrams. I. General Algorithm, Computer Physics Commun. 6, 1-7 (1973).
H. C. Wong and J. Paldus, Computer Generation of the Perturbation Theory Feynman Diagrams. II. Program Description, Computer Physics Commun. 6, 9-16 (1973).
A. Laforgue, J. Cizek, and J. Paldus, A Study of the Correlation Effects in a Three-Electron Model System Using the Projected Hartree-Fock Method and the Natural Spin-Orbital Formalism, J. Chem. Phys. 59, 2560-2571 (1973).
J. Cizek and J. Paldus, A Novel Approach to a Diagonalization of the Pariser-Parr-Pople Hamiltonian, in: D. W. Smith and W. B. McRae (Eds.), Energy, Structure, and Reactivity, Wiley, New York, 1973, pp. 389-390.
J. Paldus and J. Cizek, A Green Function Approach to the Direct Perturbation Calculation of the Excitation Energies of Closed Shell Fermion Systems, J. Chem. Phys. 60, 149-163 (1974).
A. Pellegatti, J. Cizek, and J. Paldus, Convergence of the Rayleigh-Schroedinger Perturbation Expansions for the Energy Levels of the Pariser-Parr-Pople Model of the Benzene Molecule, J. Chem. Phys. 60, 4825-4829 (1974).
J. Cizek, J. Paldus, and I. Hubac, Correlation Ects in the Low-Lying Excited States of the PPP Models of Alternant Hydrocarbons. I. Qualitative Rules for the Effect of Limited Configuration Interaction, Int. J. Quantum Chem. 8, 951-970 (1974).
J. Paldus, J. Cizek, and I. Hubac, Correlation Ects in the Low Lying Excited States of the PPP Models of Alternant Hydrocarbons. II. State Correlation Diagrams, Int. J. Quantum Chem., Symp. 8, 293-303 (1974).
J. Paldus, Group Theoretical Approach to the Configuration Interaction and Perturbation Theory Calculations of Atomic and Molecular Systems, J. Chem. Phys. 61, 5321-5330 (1974).
J. Paldus and J. Cizek, Time-Independent Diagrammatic Approach to Perturbation Theory of Fermion Systems, Advan. Quantum Chem. 9, 105-197 (1975).
J. Cizek, A. Pellegatti, and J. Paldus, Correlation Effects in the PPP Model of Alternant pi-Electronic Systems Using Two-Point Pade Approximants, Int. J. Quantum Chem. 9, 987-1007 (1975).
J. Paldus, A Pattern Calculus for the Unitary Group Approach to the Electronic Correlation Problem, Int. J. Quantum Chem., Symp. 9, 165-174 (1975).

Publications 1966-1970

R. Polak and J. Paldus, Generalized Hueckel Treatment of a Simple Model of Transannular Interaction and Excimer Formation, Theor. Chim. Acta 4, 37-43 (1966).
R. Polak and J. Paldus, An Ab Initio Model Calculation of the pi and sigma Electronic Structure of the Ethylene Molecule, Theor. Chim. Acta 5, 422-434 (1966).
J. Paldus and R. Polak, Note on the Generalized Hueckel Treatment of the Simple Model of Aromatic Hydrocarbon-Carbonium Ion Charge Transfer Complex Formation, Theor. Chim. Acta 5, 369-372 (1966).
J. Paldus and D. A. Ramsay, The 4550A Band System of Glyoxal. I. Rotational Analyses of the (0,0) Bands for C2H2O2, C2HDO2, and C2D2O2, Can. J. Phys. 45, 1389-1412 (1967).
J. Cizek and J. Paldus, The Stability Conditions for the Solutions of the Hartree-Fock Equations for Atomic and Molecular Systems. Application to the pi-Electronic Model of Cyclic Polyenes, J. Chem. Phys. 47, 3976-3985 (1967).
J. Paldus and P. Hrabe, Extended Hueckel Calculation of the Ethylene Force Field, Theor. Chim. Acta 11, 401-410 (1968).
J. Koutecky, P. Hochmann, J. Paldus, R. Polak, and J. Cizek, Quantum Mechanical Treatment of Both Weak and Strong Intermolecular Interactions, in: First Conference on the Theoretical Problems of the Adsorption, USSR Academy of Sciences, Moscow 1968, Nauka, Moscow, 1968, pp. 1-32.
J. Cizek, J. Paldus, and L. Sroubkova, Cluster Expansion Analysis for Delocalized Systems, Int. J. Quantum Chem. 3, 149-167 (1969).
J. Paldus and J. Cizek, Stability Conditions for the Solutions of the Hartree-Fock Equations for the Simple Open-Shell Case, Chem. Phys. Lett. 3, 1-3 (1969).
J. Paldus and J. Cizek, A Comment on the Paper by Hideo Fukutome: Spin Density Wave and Charge Transfer Wave in Long Conjugated Molecules, Progr. Theor. Phys. (Kyoto) 42, 769-774 (1969).
F. W. Birss, J. M. Brown, A. R. H. Cole, A. Lofthus, S. N. L. G. Krishnamachari, G. A. Osborne, J. Paldus, D. A. Ramsay, and L. Watmann, The 4550A Band System of Glyoxal. II. Vibration-Rotational Analysis for 12 Bands of C2H2O2, Can. J. Phys. 48, 1230-1241 (1970).
J. Paldus and J. Cizek, Stability Conditions for the Solutions of the Hartree-Fock Equations for Atomic and Molecular Systems. II. Simple Open-Shell Case, J. Chem. Phys. 52, 2919-2936 (1970).
J. Paldus and J. Cizek, The Instabilities of the HF Solutions for Cyclic Polyenes with Respect to the Spin and Charge Density Fluctuations, J. Polymer Sci., Part C, Nr. 29, 199-210 (1970).
J. Cizek and J. Paldus, Stability conditions for the solutions of the HF Equations for Atomic and Molecular Systems. III. Rules for the Singlet Stability of Hartree-Fock Solutions of pi-Electronic Systems, J. Chem. Phys. 53, 821-879 (1970).
J. Paldus and J. Cizek, A Comment on the Paper by R. A. Harris and L. M. Falicov: Self-Consistent Theory of Bond Alternation in Polyenes: Normal States, Charge Density Wave and Spin-Density Waves, J. Chem. Phys. 53, 1619-1620 (1970).
J. Paldus and J. Cizek, Stability Conditions for the Solutions of the Hartree-Fock Equations for Atomic and Molecular Systems. VI. Singlet Type Instabilities and Charge Density Wave Hartree-Fock Solutions for Cyclic Polyenes, Phys. Rev. A 2, 2268-2283 (1970).

Publications 1961-1965

J. Koutecky and J. Paldus, Two Remarks Concerning the Properties of the Dewar Reactivity Number, Coll. Czech. Chem. Commun. 26, 2660-2663 (1961).
J. Koutecky and J. Paldus, Quantum Chemical Study of Transannular Interaction. I. Model of (n,n)-Paracyclophanes Without Considering the Benzene Ring Distortion, Coll. Czech. Chem. Commun. 27, 599-618 (1962).
J. Paldus and J. Koutecky, Quantum Chemical Study of Transannular Interaction. II. Interaction of Two Double Bonds in the Molecule of Germacrol and (1,2,2)-Bicycloheptadiene-(2,5) and Interaction of Three Double Bonds in the Molecule of Barrelene, Coll. Czech. Chem. Commun. 27, 2139-2151 (1962).
J. Koutecky, J. Paldus, and R. Zahradnik, Calculation of p-Band Position of Aromatic Polycyclic Hydrocarbons by Limited CI Method, J. Chem. Phys. 36, 3129-3134 (1962).
J. Koutecky and J. Paldus, Quantum Chemical Studies on Transannular Interaction, Tetrahedron 19, Suppl. 2, 201-221 (1963).
J. Koutecky, J. Paldus, and J. Vitek, Calculation of the Positions of the alpha- and beta-Bands in the Electronic Spectra of Benzenoid Hydrocarbons Using the Method of Limited CI, Coll. Czech. Chem. Commun. 28, 1468-1482 (1963).
J. Paldus, Quantum Chemical Study of Transannular Interaction. III. Model of (n,n)-Paracyclophanes in Augmented Tight-Binding Approximation Not Considering the Benzene Ring Distortion, Coll. Czech. Chem. Commun. 28, 1110-1116 (1963).
J. Koutecky and J. Paldus, Calculation of the Excitation Energies of Benzenium and Diphenylmethyl Ions by the Semi-Empirical Method of Limited CI, Coll. Czech. Chem. Commun. 28, 1483-1490 (1963).
J. Koutecky and J. Paldus, A Study of Interaction of Two Ethylene Molecules by the Semiempirical Complete Configuration Interaction Method in pi-Electron Approximation, Theor. Chim. Acta 1, 268-281 (1963).
J. Paldus, Quantum Chemical Study of Transannular Interaction. IV. The Study of Distortion and Mutual Shifts of Benzene Rings in (n,n)-Paracyclophanes, Coll. Czech. Chem. Commun. 28, 2667-2684 (1963). DOI: 10.1135/cccc19632667
J. Koutecky and J. Paldus, Electronic Excitations in Molecules with Transannular Interaction, O. Sinanoglu (Ed.), Modern Quantum Chemistry, vol. 3, Istanbul Lectures, Academic Press, 1965, pp. 229-234.

Publications 1958-1960

J. Paldus and J. Koutecky, Calculation of Polarographic Kinetic Currents for the Electrode Process Preceded by Two Simultaneous Chemical Reactions, Coll. Czech. Chem. Commun. 23, 376-382 (1958); (in German).
J. Koutecky, R. Zahradnik, and J. Paldus, On the Participation of 3d Orbitals in Sulphur Bonding in Aromatic Compounds. An MO-LCAO Study of Dibenzothiophene, J. chim. Phys. 455-460 (1959); (in French).
J. Koutecky, J. Paldus, and R. Zahradnik, A Study of Benzodithiylium by a Simple LCAO Method, Coll. Czech. Chem. Commun. 25, 617-624 (1960).