Applications of Post-Hartree-Fock Methods: A Tutorial

Reviews in Computational Chemistry

Volumn 5, Issue , 2007, Pages 65-169

  Bartlett, Rodney J ^a   Stanton, John F ^a  

^a UNIVERSITY OF FLORIDA   (United States)

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[No Author keywords available]

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EID: 84962534251     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9780470125823.ch2     Document Type: Chapter

References (140)

1. This chapter presents the kind of information communicated to participants of workshops on applied molecular orbital theory and to new graduate students. The choice of topics is based on our experience with these groups.
2. D. B. Boyd, in Reviews in Computational Chemistry, Vol. 4, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1993, pp. 229-257. Compendium of Software for Molecular Modeling.
3. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., S26, 879 (1992). The ACES II Program System.
4. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, Macmillan, New York, 1990.
5. R. J. Bartlett, Annu. Rev. Phys. Chem., 32, 359 (1981). Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules.
6. R. J. Bartlett, Phys. Chem., 93, 1697 (1989). Coupled-Cluster Approach to Molecular Structure and Spectra: A Step Toward Predictive Quantum Chemistry.
7. P. Carsky and M. Urban, Ab Initio Calculations, Springer-Verlag, Berlin, 1980.
8. W. J. Hehre, J. A. Pople, P. v. R. Schleyer, and L. Radom, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986. (This book offers a wealth of comparisons of SCF results and those from perturbation theory in a variety of basis sets.).
9. I. Shavitt, in Methods of Electronic Structure Theory, H. F. Schaefer, III, Ed., Plenum, New York, 1977, p. 189. The Method of Configuration Interaction.
10. F. W. Bobrowicz and W. A. Goddard, III, in Modern Theoretical Chemistry III, H. F. Schaefer, III, Ed., Plenum, New York, 1977, p. 79. The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree-Fock.
11. J. Cizek and J. Paldus, Physica Scripta, 21, 251 (1980). Coupled-Cluster Approach.
12. R. J. Bartlett, C. E. Dykstra, and J. Paldus, in Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, C. E. Dykstra, Ed., Reidel, Dordrecht, 1984, p. 127. Coupled-Cluster Methods for Molecular Calculations.
13. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys., 87, 5968 (1987). Quadratic Configuration Interaction. A General Technique for Determining Electron Correlation Energies.
14. B. O. Roos, Adv. Chem. Phys., 69, 399 (1987). The Complete Active Space Self-Consistent Field Method and Its Application in Electronic Structure Calculations.
15. I. N. Levine, Quantum Chemistry, Prentice-Hall, Englewood Cliffs, NJ, 1991 (especially Chapters 15 and 17).
16. W. Kutzelnigg and W. Klopper, J. Chem. Phys., 94, 1985 (1991). Wavefunaions with Terms Linear in the Interelectronic Coordinates to Take Care of the Correlation Cusp. I. General Theory.
17. D. H. Magers, R. J. Harrison, and R. J. Bartlett, J. Chem. Phys., 84, 3284 (1986). Isomers and Excitation Energies of C4. (Approximate determination of open-shell singlet energies with triplet information.).
18. B. O. Roos, in: Methods in Computational Physics, Vol. 1, G. H. F. Diercksen and S. Wilson, Eds., Reidel, Dordrecht, 1983, p. 161. The Multiconfigurational (MC) SCF Method.
19. R. Shepard, Adv. Chem. Phys., 69, 63 (1987). The Multiconfiguration Self-Consistent-Field Method.
20. +) of Nitrogen.
21. G. D. Purvis, III, and R.J. Bartlett, J. Chem. Phys., 76, 1910 (1982). A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples. (CCSD.).
22. J. Noga and R. J. Bartlett, J. Chem. Phys., 86, 7041 (1987). The Full CCSDT Model for Molecular Electronic Structure. Ibid., 89, 3401 (1988). Erratum.
23. K. Ruedenberg, M. W. Schmidt, M. M. Gilbert, and S. T. Elbert, Chem. Phys., 71, 41 (1982). Are Atoms Intrinsic to Molecular Wavef unctions? I. The FORS Model.
24. G. Hose and U. Kaldor, J. Phys., B: Atom. Mol. Phys., 12, 3827 (1979). Diagrammatic Many-Body Perturbation Theory for General Model Spaces.
25. M. G. Shepard and K. F. Freed, J. Chem. Phys., 75, 4525 (1981). Convergence Studies of the Effective Valence Shell Hamiltonian for Correlation Energies of the Fluorine Atom and Its Ions Using Third Order Quasidegenerate Many-Body Perturbation Theory.
26. S. Kucharski and R. J. Bartlett, Int. J. Quantum Chem. Symp., 22, 383 (1988). Multi-Reference Many-Body Perturbation Theory.
27. D. Mukherjee and S. Pal, Adv. Quantum Chem., 20, 292 (1989). Use of Cluster Expansion Methods in the Open-Shell Correlation Problem.
28. U. Kaldor, Theor. Chim. Acta, 80, 427 (1991). The Fock Space Coupled Cluster Method: Theory and Application.
29. S. Pal, M. Rittby, R. J. Bartlett, D. Dinha, and D. Mukherjee, J. Chem. Phys., 88, 4357 (1988). Molecular Applications of Multireference Coupled-Cluster Methods Using an Incomplete Model Space. Direct Calculation of Excitation Energies. (FS-MRCCSD.).
30. J. F. Stanton, R. J. Bartlett, and C. M. L. Rittby, J. Chem. Phys., 97, 5560 (1992). Fock Space Multireference Coupled-Cluster Theory for General Single Determinant Reference Functions.
31. A. Balkova and R. J. Bartlett, Chem. Phys. Lett., 193, 364 (1992). Coupled-Cluster Method for Open-Shell Singlet States.
32. J. Paldus, in Methods in Computational Molecular Physics, Vol. 1, S. Wilson and G. H. F. Diercksen, Eds., Plenum, New York, 1992, p. 99. Coupled Cluster Theory.
33. R. J. Bartlett and G. D. Purvis, III, Int. J. Quantum Chem., 14, 561 (1978). Many-Body Perturbation Theory, Coupled Pair Many-Electron Theory, and the Importance of Quadruple Excitations for the Correlation Problem. [SDQ-MBPT(4), CCD].
34. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem., 8, 61 (1974). Configuration Interaction Calculations on the Nitrogen Molecule.
35. C. W. Bauschlicher, Jr., and P. R. Taylor, J. Chem. Phys., 85, 2779 (1986). Benchmark Full Configuration Interaction Calculations on H20, F, and F-.
36. R. J. Harrison, J. Chem. Phys., 94, 5020 (1991). Approximating Full Configuration Interac-tion with Selected Configuration Interaction and Perturbation Theory.
37. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep., 1, 59 (1984). Computational Methods for the One-Particle Green's Function.
38. J. Oddershede, P. Jergensen, and D. L. Yeager, Comput. Phys. Rep., 2, 25 (1984). Polariza-tion Propagator Methods in Atomic and Molecular Calculations.
39. C. W Bauschlicher, Jr., S. R. Langhoff, P. R. Taylor, N. C. Handy, and P. J. Knowles, J. Chem. Phys., 85, 1469 (1986). Benchmark Full Configuration-Interaction Calculations on HF and NH2.
40. R. J. Harrison and N. C. Handy, Chem. Phys. Lett., 95, 386 (1983). Full CI Calculations on BH, H20, NH3, and HF.
41. R. J. Banlett and D. M. Silver, Int. J. Quantum Chem. Symp., 9, 183 (1975). Some Aspeas of Diagrammatic Perturbation Theory.
42. R. J. Bartlett and D. M. Silver, Phys. Rev., A10, 1927 (1974). Pair-Correlation Energies in Sodium Hydride with Many-Body Perturbation Theory; Chem. Phys. Lett., 29, 199 (1974). Many-Body Perturbation Theory Applied to Hydrogen Fluoride.
43. R. J. Bartlett and I. Shavitt, Chem. Phys. Lett., 50, 190 (1977). Comparison of High-Order Many-Body Perturbation Theory and Configuration Interaction for H20.
44. S. A. Kucharski, J. Noga, and R. J. Bartlett, J. Chem. Phys., 90, 7282 (1989). Fifth-Order Many-Body Perturbation Theory for Molecular Correlation Energies.
45. J. Paldus and J. Cfzek, Adv. Quantum Chem., 9, 105 (1975). Time-Independent Diagramma-tic Approach to Perturbation Theory of Fermion Systems.
46. J. Cizek, Adv. Chem. Phys., 14, 35 (1969). On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of the Correlations Effects in Atoms and Molecules.
47. M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, Chem. Phys., 83, 4041 (1985). Towards a Full CCSDT Model for Electron Correlation. [CCSD + T(CCSD).].
48. K. Raghavachari, G. W. Trucks, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett., 157, 479 (1989). A Fifth-Order Perturbation Comparison of Electron Correlation Theories.
49. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett., 165, 513 (1990). Non-Iterative Fifth-Order Triple and Quadruple Excitation Energy Correlations in Correlated Methods. [CCSD(T), CCSD + TQ*(CCSD).] Ibid., 167, 609 (1990). Erratum.
50. A. C. Hurley, Electron Correlations in Small Molecules, Academic Press, San Francisco, 1976.
51. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys., 97, 4282 (1992). The Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Method.
52. Y. S. Lee, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys., 81, 5906 (1984). A Coupled-Cluster Approach with Triple Excitations. (CCSDT-1.).
53. S. A. Kucharski and R. J. Bartlett, Chem. Phys. Lett., 206, 574 (1993). Coupled Cluster Methods Correct Through Sixth Order.
54. R. A. Chiles and C. E. Dykstra, J. Chem. Phys., 74, 4544 (1981). An Electron Pair Operator Approach to Coupled-Cluster Wavefunctions. Applications to He2, Be2, and Mg2 and Comparison with CEPA Methods.
55. N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari and G. W. Trucks, Chem. Phys. Lett., 164, 185 (1989). Size-Consistent Brueckner Theory Limited to Double Substitutions.
56. J. F. Stanton, J. Gauss, and R. J. Bartlett, J. Chem. Phys., 97, 5554 (1992). On the Choice of Orbitals for Symmetry Breaking Problems with Application to N03. [Brueckner-CCD(T), QRHF-CCSD(T).).
57. D. Feller and E. R. Davidson, in Reviews in Computational Chemistry, Vol. 1, K. B. Lip-kowitz and D. B. Boyd, Eds. VCH Publishers, New York, 1990, p. 1. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions.
58. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973). The Influence of Polarization Functions on Molecular Orbital Hydrogeneration Energies. (6-31G*.).
59. J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc, 102, 939 (1980). Self-Consistent Molecular Orbital Methods. 21. Small Split-Valence Basis Sets for First Row Elements. (6-31G**.).
60. T. H. Dunning, Jr., J. Chem. Phys., 53, 2823 (1970). Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s, 5p) Atomic Basis Sets for the First-Row Atoms. (DZ, TZ.).
61. S. Huzinaga, Comput. Phys. Rep., 2, 279 (1985). Basis Sets for Molecular Calculations.
62. L. T. Redmon, G. D. Purvis, III, and R. J. Bartlett, J. Am. Chem. Soc, 101, 2856 (1979). Accurate Binding Energies of Diborane, Borane Carbonyl, and Borazane Determined by Many-Body Perturbation Theory. (Correlated polarization exponents for DZP basis sets.).
63. T. H. Dunning, Jr., J. Chem. Phys., 55, 716 (1971). Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s, 6p) Atomic Basis Sets for First-Row Atoms. (TZ.).
64. P. O. Widmark, P. A. Malmqvist, and B. O. Roos, Theor. Chim. Acta, 77, 291 (1990). Density Matrix Averaged Atomic Natural Orbital (ANO) Basis Sets for Correlated Molecular Wavefunctions. I. First-Row Atoms.
65. J. Almlof and P. R. Taylor, Adv. Quantum Chem., 22, 301 (1991). Atomic Natural Orbital (ANO) Basis Sets for Quantum Chemical Calculations.
66. T. H. Dunning, Jr., J. Chem. Phys., 90, 1007 (1989). Gaussian Basis Functions for Use in Related Molecular Calculations I. The Atoms Boron Through Neon and Hydrogen. (ccPVDZ, ccPVTZ, ccPVQZ.).
67. A. Sadlej, Theor. Chim. Acta, 79, 123 (1991). Medium-Size Polarized Basis Sets for High-Level Correlated Calculations of Molecular Electric Properties. I. First-Row Atoms: H Through F. (POL1 basis.).
68. J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, J. Chem. Phys., 94, 4334 (1991). A Direct Product Decomposition Approach for Symmetry Exploitation in Many-Body Methods. I. Energy Calculations.
69. L. R. Khan, P. Baybutt, and D. G. Truhlar, Chem Phys., 65, 3826 (1976). Ab Initio Effective Core Potentials. Reduction of All-Electron Molecular Structure Calculations to Calculations Involving Only Valence Electrons.
70. P. J. Hay and W. R. Wadt, J. Chem. Phys., 82, 270 (1985). Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for Transition Metal Atoms Sc to Hg.
71. M. M. Hurley, L. Pacios, P. A. Christiansen, R. B. Ross, and W. C. Ermler, J. Chem Phys., 84, 6840 (1986). Ab Initio Relativistic Effective Potentials with Spin-Orbit Operators II; K Through Kr.
72. P. Pulay, Adv. Chem. Phys., 69, 241 (1987). Analytical Derivative Methods in Quantum Chemistry.
73. G. Fogarasi and P. Pulay, Annu. Rev. Phys. Chem., 35, 191 (1984). Ab initio Vibrational Force Fields.
74. R. J. Bartlett, J. F. Stanton, and J. D. Watts, in Advances in Molecular Vibrations and Collision Dynamics, Vol. 1, J. Bowman, Ed., JAI Press, Greenwich, CT, 1991, p. 139. Analytic MBPT(2) Energy Derivatives: A Powerful Tool for the Interpretation and Prediction of Vibrational Spectra for Unusual Molecules.
75. C. E. Dykstra, J. D. Augspurger, B. Kirtman, and D. J. Malik, in Reviews in Computational Chemistry, Vol. 1, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, p. 83. Properties of Molecules by Direct Calculation.
76. J. Gauss and D. Cremer, Adv. Quantum Chem., 23, 206 (1992). Analytical Energy Gradients in Meller-Plesset Perturbation Theory and Quadratic Configuration Interaction Methods: Theory and Application.
77. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys., 95, 2623 (1991). Coupled-Cluster Open-Shell Analytic Gradients: Implementation of the Direct Product Decomposition Approach in Energy Gradient Calculations.
78. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys., 95, 2639 (1991). Analytic Evalua-tion of Energy Gradients at the Coupled-Cluster Singles and Doubles Level Using Quasi-Restricted Hartree-Fock Open-Shell Reference Functions.
79. J. Gauss, W. J. Lauderdale, J. F. Stanton, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett., 182, 207 (1991). Analytic Energy Gradients for Open-Shell Coupled-Cluster Singles and Doubles (CCSD) Calculations Using Restricted Open-Shell Hartree-Fock (ROHF) Reference Functions.
80. W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, Chem. Phys., 97, 6606 (1992). Restricted Open-Shell Hartree-Fock Based Many-Body Perturbation Theory. Theory and Application of Energy and Gradient Calculations.
81. J. D. Watts, G. W. Trucks, and R. J. Bartlett, Chem. Phys. Lett., 164, 502 (1989). Coupled-Cluster, Unitary Coupled-Cluster and MBPT(4) Open-Shell Analytical Gradient Methods.
82. J. D. Watts, J. Gauss, and R. J. Bartlett, Chem. Phys. Lett., 200, 1 (1992). Open-Shell Analytical Energy Gradients for Triple Excitation Many-Body Coupled-Cluster Methods. MBPT(4), CCSD + T(CCSD), CCSD(T) and QCISDT(T). (UHF-CC/MBPT gradients.).
83. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys., 98, 8718 (1993). Coupled-Cluster Methods with Non-Iterative Triple Excitations for Restricted Open-Shell Hartree-Fock and Other General Single Determinant Reference Functions. Energies and Analytical Gradients. (ROHF-CCSD(T) gradients.).
84. E. A. Salter, G. W. Trucks, and R. J. Bartlett, J. Chem. Phys., 90, 1752 (1989). Analytic Energy Derivatives in Many-Body Methods. 1. First Derivatives.
85. J. F. Stanton, J. D. Watts, and R. J. Bartlett, J. Chem. Phys., 94, 404 (1991). Harmonic Vibrational Frequencies and Infrared Intensities from Analytic Fourth-Order Many-Body Perturbation Theory Gradients.
86. B. H. Besler, G. E. Scuseria, A. C. Scheiner, and H. F. Schaefer, III, J. Chem. Phys., 89, 360 (1988). A Systematic Theoretical Study of Harmonic Vibrational Frequencies: The Single and Double Excitation Coupled Cluster Model.
87. J. R. Thomas, J. B. DeLeeuw, G. Vacek, and H. F. Schaefer, III, J. Chem. Phys., 98, 1336 (1993). A Systematic Study of the Harmonic Vibrational Frequencies for Polyatomic Molecules. The Single, Double, and Perturbative Triple Excitation Coupled-Cluster [CCSD(T)] Method.
88. J. D. Head and M. C. Zerner, Adv. Quantum Chem., 20, 241 (1988). Newton-Based Optimi-zation Methods for Obtaining Molecular Conformation.
89. T. Schlick, in Reviews in Computational Chemistry, Vol. 3, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1992, pp. 1-71. Optimization Methods in Computational Chemistry.
90. R. Hoffmann and R. B. Woodward, Ace. Chem. Res. 1, 17 (1968). The Conservation of Orbital Symmetry.
91. N. C. Handy, R. D. Amos, J. F. Gaw, J. E. Rice, E. D. Simandiras, T. J. Lee, R. J. Harrison, W. D. Laidig, G. B. Fitzgerald, and R. J. Bartlett, Geometrical Derivatives of Energy Surfaces and Molecular Properties, P. Jergensen and J. Simons, Eds., Reidel, Dordrecht, 1986, p. 179. Techniques Used in Evaluating Orbital and Wavefunction Coefficients and Property Derivatives [e.g., the evaluation of M(B)P(T)-2 second derivatives].
92. J. F. Stanton, J. Gauss, and R. J. Bartlett, Chem. Phys. Lett., 195, 194 (1992). Analytic Evaluation of Second Derivatives Using Second-Order Many-Body Perturbation Theory and Unrestricted Hartree-Fock Reference Functions.
93. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys., 97, 7825 (1992). Analytic (ROHF)-MBPT(2) Second Derivatives.
94. D. H. Magers, E. A. Salter, R. J. Bartlett, C. Salter, B. A. Hess, and L. J. Schaad, J. Am. Chem. Soc, 110, 3435 (1988). Do Stable Isomers of N3H3 Exist?.
95. K. F. Ferris and R. J. Bartlett, J. Am. Chem. Soc, 114, 8302 (1992). Hydrogen Pentazole: Does It Exist?.
96. T. R. Burkholder, L. Andrews, and R. J. Bartlett, J. Phys. Chem., 97, 3500 (1993). Reaction of Boron Atoms with Carbon Dioxide. Matrix and Ab Initio Calculated Infrared Spectra of OBCO.
97. W. H. Green, A. Willetts, D. Jayatilaka, and N. C. Handy, Chem. Phys. Lett., 169, 127 (1990). Ab Initio Prediction of Fundamental, Overtone and Combination Band Infrared Intensities.
98. Y. Yamaguchi, M. Frisch, J. Gaw, H. F. Schaefer, III, and J. S. Binkley, J. Chem. Phys., 84, 2262 (1986). Analytic Evaluation and Basis Set Dependence of Intensities of Infrared Spectra.
99. S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys., in press. Comment on: The Relation Between Intensity and Dipole Moment for Bending Modes in Linear Molecules.
100. E. D. Simandiras, J. E. Rice, T. J. Lee, R. D. Amos, and N. C. Handy, J. Chem. Phys., 88, 3187 (1988). On the Necessity of f-Basis Functions for Bending Frequencies.
101. M. E. Jacox, J. Phys. Chem., 91, 6595 (1987). Vibrational and Electronic Spectra of the H+HCN Reaction Products Trapped in Argon.
102. J. F. Stanton, W. N. Lipscomb, D. H. Magers, and R. J. Bartlett, J. Chem. Phys., 90, 1077 (1989). Highly Correlated Single-Reference Studies of the 03 Potential Surface. I. Effects of High Order Excitations on the Equilibrium Structure and Harmonic Force Field of Ozone.
103. T. J. Lee, W. D. Allen, and H. F. Schaefer, III, J. Chem. Phys., 87, 7063 (1987). The Analytic Evaluation of Energy First Derivatives for Two-Configuration Self-Consistent Field Configuration Interaction Wavefunctions. Applications to Ozone and Ethylene.
104. S. M. Alder-Golden, S. R. Langhoff, C. W. Bauschlicher, and G. D. Carney, J. Chem. Phys., 83, 255 (1985). Theoretical Calculation of Ozone Vibrational Frequencies (CASSCF).
105. K. Raghavachari, G. W. Trucks, J. A. Pople, and E. Replogle, Chem. Phys. Lett., 158, 207 (1989). Highly Correlated Systems: Structure, Binding Energy and Harmonic Vibrational Frequencies of Ozone.
106. J. D. Watts, J. F. Stanton, and R. J. Bartlett, Chem. Phys. Lett., 178, 471 (1991). A Bench-mark Coupled-Cluster Single, Double, and Triple Excitation (CCSDT) Study of the Structure and Harmonic Vibrational Frequencies of the Ozone Molecule.
107. D. H. Magers, W. N. Lipscomb, R. J. Bartlett, and J. F. Stanton, J. Chem. Phys., 91, 1945 (1989). The Equilibrium Structure and Harmonic Vibrational Frequencies of Ozone: Coupled-Cluster Results Including Triple Excitations.
108. T.J. Lee and G. E. Scuseria, J. Chem. Phys., 93, 489 (1990). Vibrational Frequencies of Ozone.
109. R. J. Bartlett, I. Shavitt, and G. D. Purvis, III, J. Chem. Phys., 71, 281 (1979). The Quartic Force Field of H20 Determined by Many-Body Methods That Include Quadruple Excitation Effects.
110. R. J. Bartlett, S. J. Cole, G. D. Purvis, III, W. C. Ermler, H. C. Hsieh, and I. Shavitt, J. Chem. Phys., 87, 6579 (1987). The Quartic Force Field of H20 Determined by Many-Body Methods. II. Effects of Triple Excitations.
111. J. M. Bowman, A. Wierzbicki, and J. Zuniga, Chem. Phys. Lett., 150, 269 (1988). Exact Vibrational Energies of Non-Rotating H20 and D20 Using an Accurate Ab Initio Potential.
112. M. Rittby and R. J. Bartlett, J. Phys. Chem., 92, 3033 (1988). An Open-Shell Spin-Restricted Coupled Cluster Method: Application to Ionization Potentials in N2. (ROHF-CCSD, ROHF-CCSDT-1, QRHF-CCSD.).
113. R. L. Martin and D. A. Shirley, in Electron Spectroscopy: Theory, Techniques and Applica-tions, C. R. Brundle and A. D. Baker, Eds., Academic Press, New York, 1977, p. 75. Many-Electron Theory of Photoemission.
114. J. Geertsen, C. M. L. Rittby, and R. J. Bartlett, Chem. Phys. Lett., 164, 57 (1989). The Equation-of-Motion Coupled-Cluster Method: Excitation Energies of Be and CO.
115. D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett., 207, 414 (1993). The Equation-of-Motion Coupled-Cluster Method: Application to Open-and Closed-Shell Reference States.
116. J. F. Stanton and R. J. Bartlett, J. Chem. Phys., 98, 7029 (1993). The Equation-of-Motion Coupled-Cluster Method. A Systematic Biorthogonal Approach to Molecular Excitation Energies, Transition Probabilities and Excited State Properties.
117. J. D. Watts, M. Rittby, and R. J. Bartlett, J. Am. Chem. Soc, 111, 4155 (1989). Calculation of Molecular Ionization Potentials Using Single-and Multi-reference Coupled-Cluster Methods. Application to Methylenimine, CH2NH and Methylenephosphine, CH2PH.
118. S. Pal, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett., 160, 212 (1989). Multi-Reference Coupled-Cluster Methods of Ionization Potentials with Partial Inclusion of Triple Excitations.
119. J. D. Watts, J. Gauss, J. F. Stanton, and R.J. Bartlett, J. Chem. Phys., 97, 8372 (1992). Linear and Cyclic Isomers of C4. A Theoretical Study with Coupled-Cluster Methods and Large Basis Sets.
120. J. D. Bolcer and R. B. Hermann, this volume.
121. C. W. McCurdy, Jr., T. N. Rescigno, D. L. Yeager, and V. McKoy, in Modern Theoretical Chemistry HI, H. F. Schaefet, III, Ed., Plenum, New York, 1977. The Equation of Motion Method: An Approach to the Dynamical Properties of Atoms and Molecules.
122. J. F. Stanton and R. J. Bartlett, J. Chem. Phys., 98, 9335 (1993). Does Chlorine Peroxide Exhibit a Strong Ultraviolet Absorption Near 250 nm? (EOM-CCSD for excitation energies.).
123. C. M. L. Rittby and R. J. Bartlett, Theor. Chim. Acta, 80, 469 (1991). Multireference Coupled-Cluster Theory in Fock Space With an Application to s-Tetrazine.
124. H. Nakatsuji, Acta Chimica Hungarica. Models in Chemistry, 129, 719 (1992). Electronic Structures of Ground, Excited, Ionized and Anion States Studied by the SAC/SAC-CI Theory.
125. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1988). A Basis Set for Correlated Wavefunctions. (6-311G).
126. R. McWeeny, in Molecules in Physics, Chemistry, and Biology, J. Maruani, Ed., Reidel, Dordrecht, 1989, p. 1. The Molecule as a Many-Electron System: Electron Densities and Molecular Properties.
127. D. Feller, C. M. Boyle, and E. R. Davidson, J. Chem. Phys., 86, 3424 (1987). One-Electron Properties of Several Small Molecules Using Near-Hartree-Fock Limit Basis Sets.
128. H. Sekino and R. J. Bartlett, J. Chem. Phys., 82, 4225 (1985). Spin Density of Radicals by Finite Field Many-Body Methods.
129. S. A. Perera, J. D. Watts, and R. J. Bartlett, to be published. Analytical Coupled-Cluster Evaluation of Spin Densities.
130. H. Sekino and R. J. Bartlett, J. Chem. Phys., 98, 3022 (1993). Molecular Hyperpolarizabilities.
131. S. A. Perera and R. J. Bartlett, Chem. Phys. Lett., in press. Relativistic Effects at the Corre-lated Level: An Application to Interhalogens.
132. S. A. Perera and R. J. Bartlett, Phys. Rev., submitted. Nuclear Quadrupole Moments from Accurate Coupled-Cluster Electric Field Gradients.
133. J. F. Stanton and R. J. Bartlett, J. Chem. Phys., in press. A Coupled-Cluster Based Effective Hamiltonian Method for Dynamic Electric Polarizabilities.
134. R. D. Amos, Adv. Chem. Phys., 67, 99 (1987). Molecular Property Derivatives.
135. R. Ditchfield, Mol. Phys., 27, 789 (1974). Self-Consistent Perturbation Theory of Diamag-netism. I. A Gauge-Invariant LCAO Method for NMR Chemical Shifts.
136. M. Schindler and W. Kutzelnigg, J. Chem. Phys., 76, 1919 (1982). Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities. II. Application to Some Simple Molecules.
137. T. D. Bouman and A. E. Hansen, Int. J. Quantum Chem. Symp., 23, 381 (1989). Linear Response Calculations of Molecular Optical and Magnetic Properties Using Program RPAC: NMR Shielding Tensors of Pyridine and w-Azines.
138. K. Wolinski, J. F. Hinton, and P. Pulay, Am. Chem. Soc, 112, 8251 (1990). Efficient Implementation of the Gauge-Independent Atomic Orbital Method for NMR Chemical Shift Calculations.
139. J. Gauss, Chem. Phys. Lett., 191, 614 (1992). Calculation of NMR Chemical Shifts as Second-Order Many-Body Perturbation Theory Using Gauge Including Atomic Orbitals.
140. J. Paldus, J. Cizek, and B. Jeziorski, J. Chem. Phys., 90, 4356 (1989). Coupled-Cluster Approach or Quadratic Configuration Interaction?.