Piecuch Research Group

1990-1999

P. Piecuch, "Spherical Tensor Theory of Long-Range Interactions in a System of N Arbitrary Molecules Including Quantum-Mechanical Many-Body Effects. V. Fourth-Order Induction Forces and Scalar Angular Functions for Many-Body Interactions," Acta Phys. Pol. A 77, 453-484 (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. Čížek, "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. Čížek, "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).
K. Jankowski, J. Paldus, and P. Piecuch, "Method of Moments Approach and Coupled Cluster Theory," Theor. Chim. Acta 80, 223-243 (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.: Quantum Chem. Symp. 25, 9-34 (1991) or Int. J. Quantum Chem. 40, Issue Supplement S25, 9-34 (1991).
J. Paldus and P. Piecuch, "Electron Correlation in One Dimension: Coupled Cluster Approaches to Cyclic Polyene π-Electron Models," Int. J. Quantum Chem. 42, 135-164 (1992) [invited paper in a special issue devoted to "Hartree-Fock-Based Correlation Treatments of Extended Systems"].
P. Piecuch, J. Čížek, and J. Paldus, "Behavior of 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) [invited paper in a special issue devoted to "Hartree-Fock-Based Correlation Treatments of Extended Systems"].
P. Piecuch and J. Paldus, "Orthogonally Spin-Adapted Multi-Reference Hilbert Space Coupled-Cluster Formalism: Diagrammatic Formulation," Theor. Chim. Acta 83, 69-103 (1992) [invited paper in the Klaus Ruedenberg honorary issue].
J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, "Application of Hilbert-Space Coupled-Cluster Theory to Simple (H₂)₂ Model Systems: Planar Models," Phys. Rev. A 47, 2738-2782 (1993).
P. Piecuch, "MAPLE Symbolic Computation of the Long-Range Many-Body Intermolecular Potentials. Three-Body Induction Forces between Two Atoms and a Linear Molecule," Int. J. Quantum Chem. 47, 261-305 (1993).
P. Piecuch, R. Toboła, 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).
P. Piecuch, N. Oliphant, and L. Adamowicz, "A State-Selective Multi-Reference Coupled-Cluster Theory Employing the Single-Reference Formalism," J. Chem. Phys. 99, 1875-1900 (1993).
M.M. Szczęśniak, G. Chałasiński, and P. Piecuch, "The Nonadditive Interactions in the Ar₂HF and Ar₂HCl Clusters: An Ab Initio Study," J. Chem. Phys. 99, 6732-6741 (1993).
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).
P. Piecuch and L. Adamowicz, "State-Selective Multireference Coupled-Cluster Theory Employing the Single-Reference Formalism: Implementation and Application to the H₈ Model System," J. Chem. Phys. 100, 5792-5809 (1994).
P. Piecuch and L. Adamowicz, "Solving the Single-Reference Coupled-Cluster Equations Involving Highly Excited Clusters in Quasidegenerate Situations," J. Chem. Phys. 100, 5857-5869 (1994).
P. Piecuch and L. Adamowicz, "State-Selective Multi-Reference Coupled-Cluster Theory Using Multi-Configuration Self-Consistent-Field Orbitals. A Model Study on H₈," Chem. Phys. Lett. 221, 121-128 (1994).
X. Li, P. Piecuch, and J. Paldus, "A Study of ¹A₁-³B₁ Separation in CH₂ Using Orthogonally Spin-Adapted State-Universal and State-Specific Coupled-Cluster Methods," Chem. Phys. Lett. 224, 267-274 (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).
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).
P. Piecuch and L. Adamowicz, "Breaking Bonds with the State-Selective Multireference Coupled-Cluster Method Employing the Single-Reference Formalism," J. Chem. Phys. 102, 898-904 (1995).
V. Alexandrov, P. Piecuch, and L. Adamowicz, "State-Selective Multi-Reference Coupled-Cluster Theory Employing the Single-Reference Formalism: Application to an Excited State of H₈," J. Chem. Phys. 102, 3301-3306 (1995).
P. Piecuch, R. Toboła, 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).
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).
P. Piecuch and J. Paldus, "Property Evaluation Using the Two-Reference State-Universal Coupled-Cluster Method," J. Phys. Chem. 99, 15354-15368 (1995) [invited contribution, Zdenek Herman Festschrift].
K.B. Ghose, P. Piecuch, and L. Adamowicz, "Improved Computational Strategy for the State-Selective Coupled-Cluster Theory with Semi-internal Triexcited Clusters: Potential Energy Surface of the HF Molecule," J. Chem. Phys. 103, 9331-9346 (1995).
P. Piecuch, A.E. Kondo, V. Špirko, 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. Špirko, 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).
K.B. Ghose, P. Piecuch, S. Pal, and L. Adamowicz, "State-Selective Multireference Coupled-Cluster Theory: In Pursuit of Property Calculation," J. Chem. Phys. 104, 6582-6589 (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).
P. Piecuch, R. Toboła, and J. Paldus, "Approximate Account of Connected Quadruply Excited Clusters in Single-Reference Coupled-Cluster Theory via Cluster Analysis of the Projected Unrestricted Hartree-Fock Wave Function," Phys. Rev. A 54, 1210-1241 (1996).
P. Piecuch, V. Špirko, and J. Paldus, "Molecular Quadrupole Moment Function of Ammonia," J. Chem. Phys. 105, 11068-11074 (1996).
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).
P. Piecuch, "Potential Energy Curves for the HF^- and CH₃F^- Anions: A Coupled Cluster Study," J. Mol. Struct. 436-437, 503-536 (1997) [invited contribution in a special issue in honor of Professor Henryk Ratajczak entitled "Structure, Properties, and Dynamics of Molecular Systems," edited by A.J. Barnes and Z. Latajka].
X.Y. Chang, R. Ehlich, A.J. Hudson, P. Piecuch, and J.C. Polanyi, "Dynamics of Harpooning Studied by Transition State Spectroscopy. Na...FH," Faraday Discuss. 108, 411-425 (1997) [in response to an invitation issued to J.C. Polanyi].
X.Y. Chang, A.J. Hudson, P. Piecuch, and J.C. Polanyi, "Communication on REMPI Two-Photon Ionization Experiment for NaF," included in General Discussion published as Faraday Discuss. 108, 427-467 (1997); see the communication by A.J. Hudson and J.C. Polanyi on pp. 463-464.
P. Piecuch, V. Špirko, A.E. Kondo, and J. Paldus, "Vibrational Dependence of the Dipole Moment and Radiative Transition Probabilities in the X¹∑⁺ State of HF: A Linear-Response Coupled-Cluster Study," Mol. Phys. 94, 55-64 (1998) [invited contribution; in response to an invitation issued to P. Piecuch].
L. Adamowicz, P. Piecuch, and K.B. Ghose, "The State-Selective Coupled Cluster Method for Quasi-degenerate Electronic States," Mol. Phys. 94, 225-234 (1998) [invited contribution; in response to an invitation issued to L. Adamowicz].
P. Piecuch, V. Špirko, and J. Paldus, "Dipole Moment and Polarizability Functions of Ammonia: A Linear-Response Coupled-Cluster Study," Pol. J. Chem. 72 (7S), 1635-1656 (1998) [invited contribution in a special issue dedicated to late Włodzimierz Kołos; edited by B. Jeziorski and L. Piela; in response to an invitation issued to P. Piecuch].
M.S. Topaler, D.G. Truhlar, X.Y. Chang, P. Piecuch, and J.C. Polanyi, "Potential Energy Surfaces of NaFH," J. Chem. Phys. 108, 5349-5377 (1998).
M.S. Topaler, D.G. Truhlar, X.Y. Chang, P. Piecuch, and J.C. Polanyi, "The Photoabsorption Spectrum of Na...FH van der Waals Molecule: Comparison of Theory and Experiment for a Harpooning Reaction Studied by Transition State Spectroscopy," J. Chem. Phys. 108, 5378-5390 (1998).
P. Piecuch, S.A. Kucharski, and R.J. Bartlett, "Coupled-Cluster Methods with Internal and Semi-Internal Triply and Quadruply Excited Clusters: CCSDt and CCSDtq Approaches," J. Chem. Phys. 110, 6103-6122 (1999).
M.S. Topaler, P. Piecuch, and D.G. Truhlar, "Infrared Absorption Line Strengths of the Na...FH van der Waals Molecule," J. Chem. Phys. 110, 5634-5638 (1999).
P. Piecuch, S.A. Kucharski, and V. Špirko, "Coupled-Cluster Methods with Internal and Semi-Internal Triply Excited Clusters: Vibrational Spectrum of the HF Molecule," J. Chem. Phys. 111, 6679-6692 (1999).