An Introduction to Coupled Cluster Theory for Computational Chemists

Reviews in Computational Chemistry

Volumn 14, Issue , 2006, Pages 33-136

  Crawford, T Daniel ^a,b   Schaefer, Henry F ^a  

^a UNIVERSITY OF GEORGIA   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84855334530     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9780470125915.ch2     Document Type: Chapter

References (233)

1. J. Cizek, J. Chem. Phys., 45, 4256 (1966). On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods
2. J. Cizek, Adv. Chem. Phys., 14, 35 (1969). On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules
3. J. Cizek and J. Paldus, Int. J. Quantum Chem., 5, 359 (1971). Correlation Problems in Atomic and Molecular Systems. III. Rederivation of the Coupled-Pair Many-Electron Theory Using the Traditional Quantum Chemical Methods
4. A. C. Hurley, Electron Correlation in Small Molecules, Academic Press, London, 1976
5. H. J. Monkhorst, Int. J. Quantum Chem. Symp., 11, 421 (1977). Calculation of Properties with the Coupled-Cluster Method
6. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. Symp., 14, 545 (1978). Electron Correlation Theories and Their Application to the Study of Simple Reaction Potential Surfaces
7. R. J. Bartlett and G. D. Purvis, Int. J. Quantum Chem., 14, 561 (1978). Many-Body Pertur-bation Theory, Coupled-Pair Many-Electron Theory, and the Importance of Quadruple Excitations for the Correlation Problem
8. G. D. Purvis and R. J. Bartlett, J. Chem. Phys., 76, 1910 (1982). A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples
9. G. D. Purvis and R. J. Bartlett, J. Chem. Phys., 75, 1284 (1981). The Reduced Linear Equation Method in Coupled Cluster Theory
10. G. E. Scuseria, T. J. Lee, and H. F. Schaefer, Chem. Phys. Lett., 130, 236 (1986). Accelerating the Convergence of the Coupled-Cluster Approach. The Use of the DIIS Method
11. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, J. Chem. Phys., 86, 2881 (1987). The Closed-Shell Coupled-Cluster Single and Double Excitation (CCSD) Model for the Description of Electron Correlation. A Comparison with Configuration Interaction (CISD) Results
12. T. J. Lee and J. E. Rice, Chem. Phys. Lett., 150, 406 (1988). An Efficient Closed-Shell Singles and Doubles Coupled-Cluster Method
13. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer, J. Chem. Phys., 89, 7382 (1988). An Efficient Reformulation of the Closed-Shell Coupled-Cluster Single and Double Excitation (CCSD) Equations
14. 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
15. R. J. Bartlett, H. Sekino, and G. D. Purvis, Chem. Phys. Lett., 98, 66 (1983). Comparison of MBPT and Coupled-Cluster Methods with Full CI. Importance of Triplet Excitations and Infinite Summations
16. Y. S. Lee, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys., 81, 5906 (1984). A Coupled-Cluster Approach with Triple Excitations
17. 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
18. M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys., 83, 4041 (1985). Towards a Full CCSDT Model for Electron Correlation
19. M. R. Hoffmann and H. F. Schaefer, Adv. Quantum Chem., 18, 207 (1986). A Full Coupled-Cluster Singles, Doubles, and Triples Model for the Description of Electron Correlation
20. S. A. Kucharski and R. J. Bartlett, Adv. Quantum Chem., 18, 281 (1986). Fifth-Order Many-Body Perturbation Theory and Its Relationship to Various Coupled-Cluster Approaches
21. J. Noga, R. J. Bartlett, and M. Urban, Chem. Phys. Lett., 134, 126 (1987). Towards a Full CCSDT Model for Electron Correlation. CCSDT-n Models
22. J. Noga and R. J. Bartlett, J. Chem. Phys., 86, 7041 (1987); Erratum: 89, 3401 (1988). The Full CCSDT Model for Molecular Electronic Structure
23. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett., 152, 382 (1988). A New Implementa-tion of the Full CCSDT Model for Molecular Electronic Structure
24. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett., 157, 479 (1989). A Fifth-Order Perturbation Comparison of Electron Correlation
25. R.J. BartlettJ. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett., 165, 513 (1990); Erratum: 167, 609 (1990). Non-iterative Fifth-Order Triple and Quadruple Excitation Energy Corrections in Correlated Methods
26. J. D. Watts and R. J. Bartlett, J. Chem. Phys., 93, 6104 (1990). The Coupled-Cluster Single, Double, and Triple Excitation Model for Open-Shell Single Reference Functions
27. G. E. Scuseria, Chem. Phys. Lett., 176, 27 (1991). The Open-Shell Restricted Hartree-Fock Singles and Doubles Coupled-Cluster Method Including Triple Excitations CCSD(T): Application to Q
28. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys., 97, 4282 (1992). The Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Method
29. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys., 98, 8718 (1993). Coupled-Cluster Methods with Noniterative Triple Excitations for Restricted Open-Shell Hartree-Fock and Other General Single Determinant Reference Functions. Energies and Analytical Gradients
30. M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett., 227, 321 (1994). Perturbative Corrections to Account for Triple Excitations in Closed-and Open-Shell Coupled-Cluster Theories
31. T. D. Crawford and H. F. Schaefer, J. Chem. Phys., 104, 6259 (1996). A Comparison of Two Approaches to Perturbational Triple Excitation Corrections to the Coupled-Cluster Singles and Doubles Method for High-Spin Open-Shell Systems
32. J. F. Stanton, Chem. Phys. Lett., 281, 130 (1997). Why CCSD(T) Works: A Different Perspective
33. T. D. Crawford, T. J. Lee, and H. F. Schaefer, J. Chem. Phys., 107, 7943 (1997). A New Spin-Restricted Triple Excitation Correction for Coupled Cluster Theory
34. T. D. Crawford and J. F. Stanton, Int. J. Quantum Chem. Symp., 70, 601 (1998). Investiga-tion of an Asymmetric Triple-Excitation Correction for Coupled Cluster Energies
35. 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
36. C. L. Janssen and H. F. Schaefer, Theor. Chim. Acta, 79, 1 (1991). The Automated Solution of Second Quantization Equations with Applications to the Coupled-Cluster Approach
37. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys., 99, 5219 (1993). Coupled-Cluster Theory for High-Spin, Open-Shell Reference Wave Functions
38. P. Neogrady, M. Urban, and I. Hubac, J. Chem. Phys., 100, 3706 (1994). Spin Adapted Restricted Hartree-Fock Reference Coupled-Cluster Theory for Open-Shell Systems
39. X. Li and J. Paldus, J. Chem. Phys., 101, 8812 (1994). Automation of the Implementation of Spin-Adapted Open-Shell Coupled-Cluster Theories Relying on the Unitary Group Formalism
40. X. Li and J. Paldus, J. Chem. Phys., 102, 2013 (1995). Spin-Adapted Open-Shell State-Selective Coupled-Cluster Approach and Doublet Stability of Its Hartree-Fock Reference
41. M. Nooijen and R. J. Bartlett, J. Chem. Phys., 104, 2652 (1996). General Spin Adaptation of Open-Shell Coupled Cluster Theory
42. P. G. Szalay and J. Gauss, J. Chem. Phys., 107, 9028 (1997). Spin-Restricted Open-Shell Coupled-Cluster Theory
43. P. Jargensen and J. Simons, J. Chem. Phys., 79, 334 (1983). Ab Initio Analytical Molecular Gradients and Hessians
44. L. Adamowicz, W. D. Laidig, and R. J. Bartlett, Int. J. Quantum Chem. Symp., 18, 245 (1984). Analytical Gradients for the Coupled-Cluster Method
45. G. Fitzgerald, R. Harrison, W. D. Laidig, and R. J. Bartlett, Chem. Phys. Lett., 117, 433 (1985). Analytical Gradient Evaluation in Coupled-Cluster Theory
46. R. J. Bartlett, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, P. Jargensen and J. Simons, Eds., D. Reidel, Dordrecht, 1986, pp. 35-61. Analytical Evaluation of Gradients in Coupled-Cluster and Many-Body Perturbation Theory
47. G. Fitzgerald, R. J. Harrison, and R. J. Bartlett, J. Chem. Phys., 85, 5143 (1986). Analytic Energy Gradients for General Coupled-Cluster Methods and Fourth-Order Many-Body Perturbation Theory
48. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, J. Chem. Phys., 87, 5361 (1987). Analytic Evaluation of Energy Gradients for the Single and Double Excitation Coupled Cluster (CCSD) Wave Function: Theory and Application
49. E. A. Salter, G. W. Trucks, and R. J. Bartlett, J. Chem. Phys., 90, 1752 (1989). Analytic Energy Derivatives in Many-Body Methods. I. First Derivatives
50. 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
51. 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 Calculations Using Restricted Open-Shell Hartree-Fock (ROHF) Reference Functions
52. 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
53. G. E. Scuseria, J. Chem. Phys., 94, 442 (1991). Analytic Evaluation of Energy Gradients for the Singles and Doubles Coupled-Cluster Method Including Perturbative Triple Excitations: Theory and Applications to FOOF and Cr2
54. T. J. Lee and A. P. Rendell, J. Chem. Phys., 94, 6229 (1991). Analytic Gradients for Coupled-Cluster Energies That Include Noniterative Connected Triple Excitations: Application to cis-and ras-HONO
55. E. A. Salter and R. J. Bartlett, J. Chem. Phys., 90, 1767 (1989). Analytic Energy Derivatives in Many-Body Theory. II. Second Derivatives
56. H. Koch, H. J. Aa. Jensen, P. Jergensen, T. Helgaker, G. E. Scuseria, and H. F. Schaefer, J. Chem. Phys., 92, 4924 (1990). Coupled-Cluster Energy Derivatives. Analytic Hessian for the Closed-Shell Coupled-Cluster Singles and Doubles Wave Functions: Theory and Applications
57. J. F. Stanton and J. Gauss, in Recent Advances in Coupled-Cluster Methods, R. J. Bartlett, Ed., World Scientific Publishing, Singapore, 1997, pp. 49-79. Analytic Evaluation of Second Derivatives of the Energy: Computational Strategies for the CCSD and CCSD(T) Approximations
58. J. Gauss and J. F. Stanton, Chem. Phys. Lett, 276, 70 (1997). Analytic CCSD(T) Second Derivatives
59. P. G. Szalay, J. Gauss, and J. F. Stanton, Theor. Chim. Acta, 100, 5 (1998). Analytic UHF-CCSD(T) Second Derivatives: Implementation and Application to the Calculation of the Vibration-Rotation Interaction Constants of NCO and NCS
60. D. Mukherjee and P. K. Mukherjee, Chem. Phys., 39, 325 (1979). A Response-Function Approach to the Direct Calculation of the Transition-Energy in a Multiple-Cluster Expansion Formalism
61. K. Emrich, Nucl. Phys. A, 351, 379 (1981). An Extension of the Coupled Cluster Formalism to Excited States (I)
62. S. Ghosh and D. Mukherjee, Proc. Indian Acad. Sci. (Chem. Sci.), 93, 947 (1984). Use of Cluster Expansion Techniques in Quantum Chemistry. A Linear Response Model for Calculating Energy Differences
63. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem. Symp., 18, 255 (1984). A Linear Response, Coupled-Cluster Theory for Excitation Energy
64. L. Meissner and R. J. Bartlett, J. Chem. Phys., 94, 6670 (1991). Transformation of the Hamiltonian in Excitation Energy Calculations: Comparison Between Fock-Space Multi-reference Coupled-Cluster and Equation-of-Motion Coupled-Cluster Methods
65. 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
66. J. F. Stanton and J. Gauss, J. Chem. Phys., 99, 8840 (1993). Many-Body Methods for Excited State Potential Energy Surfaces. I. General Theory of Energy Gradients for the Equation-of-Motion Coupled-Cluster Method
67. J. F. Stanton and J. Gauss, J. Chem. Phys., 101, 8938 (1994). Analytic Energy Derivatives for Ionized States Described by the Equation-of-Motion Coupled-Cluster Method
68. J. F. Stanton, J. Gauss, N. Ishikawa, and M. Head-Gordon, J. Chem. Phys., 103, 4160 (1995). A Comparison of Single Reference Methods for Characterizing Stationary Points of Excited State Potential Energy Surfaces
69. H. Koch and P. Jorgensen, J. Chem. Phys., 93, 3333 (1990). Coupled Cluster Response Functions
70. H. Koch, O. Christiansen, P. Jorgensen, and J. Olsen, Chem. Phys. Lett., 244, 75 (1995). Excitation Energies of BH, CH2, and Ne in Full Configuration Interaction and the Hierarchy CCS, CC2, CCSD, and CC3 of Coupled-Cluster Models
71. J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, J. Chem. Phys., 105, 6979 (1996). Coupled-Cluster Calculations of the Excitation Energies of Ethylene, Butadiene, and Cyclo-pentadiene
72. O. Christiansen, H. Koch, A. Halkier, P. Jorgensen, T. Helgaker, and A. S. De Meras, J. Chem. Phys., 105, 6921 (1996). Large-Scale Calculations of Excitation Energies in Coupled-Cluster Theory: The Singlet Excited States of Benzene
73. M. Head-Gordon and T. J. Lee, in Recent Advances in Coupled-Cluster Methods, R. J. Bartlett, Ed., World Scientific Publishing, Singapore, 1997, pp. 221-253. Single Reference Coupled Cluster and Perturbation Theories of Electronic Excitation Energies
74. M. Nooijen and R. J. Bartlett, J. Chem. Phys., 106, 6441 (1997). A New Method for Excited States: Similarity Transformed Equation-of-Motion Coupled-Cluster Theory
75. O. Sinanoglu, Adv. Chem. Phys., 6, 315 (1964). Many-Electron Theory of Atoms, Mole-cules, and Their Interactions
76. R. J. Bartlett, J. Phys. Chem., 93, 1697 (1989). Coupled-Cluster Approach to Molecular Structure and Spectra: A Step Toward Predictive Quantum Chemistry
77. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, Vol. 5, pp. 65-169. Applications of Post-Hartree-Fock Methods: A Tutorial
78. R. J. Bartlett, in Modern Electronic Structure Theory, Vol. 2 of Advanced Series in Physical Chemistry, D. R. Yarkony, Ed., World Scientific Publishing, Singapore, 1995, pp. 1047-1131. Coupled-Cluster Theory: An Overview of Recent Developments
79. T. J. Lee and G. E. Scuseria, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, S. R. Langhoff, Ed., Kluwer Academic Publishers, Dordrecht, 1995, pp. 47-108. Achieving Chemical Accuracy with Coupled-Cluster Theory
80. F. E. Harris, H. J. Monkhorst, and D. L. Freeman, Algebraic and Diagrammatic Methods in Many-Fermion Theory, Oxford University Press, New York, 1992
81. P. R. Taylor, in Lecture Notes in Quantum Chemistry: European Summer School II, Vol. 64 of Lecture Notes in Chemistry, B. O. Roos, Ed., Springer-Verlag, Berlin, 1994, pp. 125-202. Coupled-Cluster Methods in Quantum Chemistry
82. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Elec-tronic Structure Theory, 1st ed., McGraw-Hill, New York, 1989
83. W. Kutzelnigg, in Methods of Electronic Structure Theory, H. F. Schaefer, Ed., Plenum Press, New York, 1977, pp. 129-188. Pair-Correlation Theories
84. P. Jorgensen and J. Simons, Second Quantization-Based Methods in Quantum Chemistry, Academic Press, New York, 1981
85. I. Shavitt, in Methods of Electronic Structure Theory, H. F. Schaefer, Ed., Plenum Press, New York, 1977, pp. 189-275. The Method of Configuration Interaction
86. C. D. Sherrill and H. F. Schaefer, Adv. Quantum Chem., 34, 143 (1999). The Configuration Interaction Method: Advances in Highly Correlated Approaches
87. R. J. Bartlett, Annu. Rev. Phys. Chem., 32, 359 (1981). Many-Body Perturbation Theory and Coupled-Cluster Theory for Electron Correlation in Molecules
88. M. Nooijen, Ph.D. Thesis, Vrije Universiteit Amsterdam, 1992. The Coupled Cluster Green's Function
89. J. A. Pople, in Energy, Structure, and Reactivity, D. W. Smith and W. B. McRae, Eds., Wiley, New York, 1973, pp. 51-61. Theoretical Models for Chemistry
90. R. J. Bartlett, C. E. Dykstra, and J. Paldus, in Advanced Theories and Computational Ap-proaches to the Electronic Structure of Molecules, C. E. Dykstra, Ed., D. Reidel, Dordrecht, 1984, pp. 127-159. Coupled-Cluster Methods for Molecular Calculations
91. E. Merzbacher, Quantum Mechanics, 2nd ed., Wiley, New York, 1970
92. J. F. Stanton, unpublished notes, Austin, TX, 1996. Fundamentals of Second Quantization
93. W. Kutzelnigg, Mol. Phys., 94, 65 (1998). Almost Variational Coupled Cluster Theory
94. M. R. Hoffmann and J. Simons, J. Chem. Phys., 88, 993 (1988). A Unitary Coupled-Cluster Method: Theory and Applications
95. M. R. Hoffmann and J. Simons, Chem. Phys. Lett., 142, 451 (1987). Analytical Energy Gradients for a Unitary Coupled-Cluster Theory
96. R. J. Bartlett and J. Noga, Chem. Phys. Lett., 150, 29 (1988). The Expectation Value Coupled-Cluster Method and Analytical Energy Derivatives
97. J. S. Arponen, Ann. Phys., 151, 311 (1983). Variational Principles and Linked-Cluster Exp S Expansions for Static and Dynamic Many-Body Problems
98. R. F. Bishop and J. S. Arponen, Int. J. Quantum Chem. Symp., 24, 197 (1990). Correlations in Extended Systems: A Microscopic Multilocal Method for Describing Both Local and Global Properties
99. R. J. Bartlett, S. A. Kucharski, J. Noga, J. D. Watts, and G. W. Trucks, in Lecture Notes in Quantum Chemistry, Vol. 52 of Lecture Notes in Chemistry, U. Kaldor, Ed., Springer-Verlag, Berlin, 1989, pp. 125-149. Some Consideration of Alternative Ansatz in Coupled-Cluster Theory
100. P. G. Szalay, M. Nooijen, and R. J. Bartlett, J. Chem. Phys., 103, 281 (1995). Alternative Ansatze in Single Reference Coupled-Cluster Theory. III. A Critical Analysis of Different Methods
101. J. F. Stanton, unpublished notes, Austin, TX, 1998. Coupled Cluster Theory for the Ambidextrous
102. H. Koch, H. J. Aa. Jensen, P. Jorgensen, and T. Helgaker, J. Chem. Phys., 93, 3345 (1990). Excitation Energies from the Coupled Cluster Singles and Doubles Linear Response Function (CCSDLR). Applications to Be, CH\ CO, and H20
103. R. J. Rico and M. Head-Gordon, Chem. Phys. Lett., 213, 224 (1993). Single-Reference Theories of Molecular Excited States with Single and Double Substitutions
104. O. Christiansen, H. Koch, and P. Jorgensen, Chem. Phys. Lett., 243, 409 (1995). The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2
105. O. Christiansen, H. Koch, and P. Jorgensen, J. Chem. Phys., 103, 7429 (1995). Response Functions in the CC3 Iterative Triple Excitation Model
106. H. Nakatsuji and K. Hirao, J. Chem. Phys., 68, 2053 (1978). Cluster Expansion of the Wavefunction. Symmetry-Adapted-Cluster Expansion, Its Variational Determination, and Extension of Open-Shell Orbital Theory
107. H. Nakatsuji, Chem. Phys. Lett., 59, 362 (1978). Cluster Expansion of the Wavefunctions. Excited States
108. H. Nakatsuji, Chem. Phys. Lett., 67, 329 (1979). Cluster Expansion of the the Wavefunction. Electron Correlations in Ground and Excited States by SAC (Symmetry-Adapted-Cluster) and SAC CI Theories
109. U. Kaldor, Theor. Chim. Acta, 80, 427 (1991). The Fock Space Coupled Cluster Method: Theory and Application
110. D. Mukhopadhyay, S. Mukhopadhyay, R. Chaudhuri, and D. Mukherjee, Theor. Chim. Acta, 80, 441 (1991). Aspects of Separability in the Coupled Cluster Based Direct Method for Energy Differences
111. C. M. L. Rittby and R. J. Bartlett, Theor. Chim. Acta, 80, 469 (1991). Multireference Coupled Cluster Theory in Fock Space
112. 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
113. M. Nooijen and R. J. Bartlett, J. Chem. Phys., 102, 3629 (1995). Equation-of-Motion Coupled-Cluster Method for Electron Attachment
114. M. Nooijen and R. J. Bartlett, J. Chem. Phys., 106, 6449 (1997). Similarity Transformed Equation-of-Motion Coupled-Cluster Study of Ionized, Electron Attached, and Excited States of Free Base Porphyrin
115. K. F. Freed, Annu. Rev. Phys. Chem., 22, 313 (1971). Many-Body Theories of the Electronic Structure of Atoms and Molecules
116. G. C. Wick, Phys. Rev., 80, 268 (1950). The Evaluation of the Collision Matrix
117. J. Paldus and J. Cizek, Adv. Quantum Chem., 9, 105 (1975). Time-Independent Diagramma-tic Approach to Perturbation Theory of Fermion Systems
118. T. D. Crawford, Ph.D. Thesis, University of Georgia, 1996. Many-Body Perturbation Theory and Perturbational Triple Excitation Corrections to the Coupled-Cluster Singles and Doubles Method for High-Spin Open-Shell Systems
119. R. J. Bartlett and D. M. Silver, Int. J. Quantum Chem. Symp., 9, 183 (1975). Some Aspects of Diagrammatic Perturbation Theory
120. R. J. Bartlett, unpublished notes, Gainesville, FL, 1994. Systematic Derivation of Coupled-Cluster Equations
121. E. R. Davidson, in The World of Quantum Chemistry, R. Daudel and B. Pullman, Eds., D. Reidel, Dordrecht, 1974, pp. 17-30. Configuration Interaction Description of Electron Correlation
122. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem., 8, 61 (1974). Configuration Interaction Calculations on the Nitrogen Molecule
123. R. J. Bartlett, I. Shavitt, and G. D. Purvis, J. Chem. Phys., 71, 281 (1979). The Quartic Force Field of H20 Determined by Many-Body Methods That Include Quadruple Excitation Effects
124. F. L. Pilar, Elementary Quantum Chemistry, 2nd ed., McGraw-Hill, New York, 1990
125. M. Urban, I. Cernusak, V. Kello, and J. Noga, in Electron Correlation in Atoms and Mole-cules, Vol. 1 of Methods in Computational Chemistry, S. Wilson, Ed., Plenum Press, New York, 1987, pp. 117-250. Electron Correlation in Molecules
126. C. Moller and M. S. Plesset, Phys. Rev., 46, 618 (1934). Note on an Approximation Treat-ment for Many-Electron Systems
127. I. Hubac and P. Carsky, Phys. Rev., A22, 2392 (1980). Correlation Energy of Open-Shell Systems. Application of the Many-Body Rayleigh-Schrodinger Perturbation Theory in the Restricted Roothaan-Hartree-Fock Formalism
128. R. D. Amos, J. S. Andrews, N. C. Handy, and P. J. Knowles, Chem. Phys. Lett, 185, 256 (1991). Open-Shell Moller-Plesset Perturbation Theory
129. P. J. Knowles, J. S. Andrews, R. D. Amos, N. C. Handy, and J. A. Pople, Chem. Phys. Lett., 186, 130 (1991). Restricted Moller-Plesset Theory for Open-Shell Molecules
130. W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett., 187, 21 (1991). Many-Body Perturbation Theory with a Restricted Open-Shell Hartree-Fock Reference
131. C. Murray and E. R. Davidson, Chem. Phys. Lett., 187, 451 (1991). Perturbation Theory for Open-Shell Systems
132. T. J. Lee and D. Jayatilaka, Chem. Phys. Lett., 201, 1 (1993). An Open-Shell Restricted Hartree-Fock Perturbation Theory Based on Symmetric Spin Orbitals
133. P. M. Kozlowski and E. R. Davidson, Chem. Phys. Lett., 226, 440 (1994). Construction of Open-Shell Perturbation Theory Invariant with Respect to Orbital Degeneracy
134. T. D. Crawford, H. F. Schaefer, and T. J. Lee, J. Chem. Phys., 105, 1060 (1996). On the Energy Invariance of Open-Shell Perturbation Theory with Respect to Unitary Transformations of Molecular Orbitals
135. R. Krishnan and J. A. Pople, Int. J. Quantum Chem., 14, 91 (1978). Approximate Fourth-Order Perturbation Theory of the Electron Correlation Energy
136. R. Krishnan, M. J. Frisch, and J. A. Pople, J. Chem. Phys., 72, 4244 (1980). Contribution of Triple Substitutions to the Electron Correlation Energy in Fourth Order Perturbation Theory
137. J. R. Thomas, B. J. DeLeeuw, G. Vacek, and H. F. Schaefer, 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
138. J. R. Thomas, B. J. DeLeeuw, G. Vacek, T. D. Crawford, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys., 99, 403 (1993). The Balance Between Theoretical Method and Basis Set Quality: A Systematic Study of Equilibrium Geometries, Dipole Moments, Harmonic Vibrational Frequencies, and Infrared Intensities
139. R. J. Bartlett and I. Shavitt, Chem. Phys. Lett., 50, 190 (1977). Comparison of High-Order Many-Body Perturbation Theory and Configuration Interaction for H2O
140. T. D. Crawford, J. F. Stanton, W. D. Allen, and H. F. Schaefer, J. Chem. Phys., 107, 10626 (1997). Hartree-Fock Orbital Instability Envelopes in Highly Correlated Single-Reference Wavefunctions
141. T. J. Lee, A. P. Rendell, and P. R. Taylor, J. Phys. Chem., 94, 5463 (1990). Comparison of the Quadratic Configuration Interaction and Coupled-Cluster Approaches to Electron Correlation Including the Effect of Triple Excitations
142. A. P. Rendell, T. J. Lee, and A. Komornicki, Chem. Phys. Lett., 178, 462 (1991). A Parallel Vectorized Implementation of Triple Excitations in CCSD(T): Application to the Binding Energies of the A1H3, A1H2F, A1HF2, and A1F3 Dimers
143. K. Raghavachari, J. A. Pople, E. S. Replogle, and M. Head-Gordon, J. Phys. Chem., 94, 5579 (1990). Fifth-Order Meller-Plesset Perturbation Theory: Comparison of Existing Correlation Methods and Implementation of New Methods Correct to Fifth Order
144. A. L. L. East, Ph.D. Thesis, Stanford University, 1994. Selected Theoretical Studies of Vibra-tional Anharmonicity and Thermochemistry
145. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys., 108, 5243 (1998). Noniterative Energy Corrections Through Fifth-Order to the Coupled Cluster Singles and Doubles Method
146. V. Kvasnicka, V. Lurinc, S. Biskupic, and M. Haring, Adv. Chem. Phys., 52, 181 (1983). Coupled-Cluster Approach in the Electronic-Structure Theory of Molecules
147. S. A. Kucharski and R. J. Bartlett, Theor. Chim. Acta, 80, 387 (1991). Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triples, and Quadruple Excitation Equations
148. C. L. Janssen, E. T. Seidl, G. E. Scuseria, T. P. Hamilton, Y. Yamaguchi, R. B. Remington, Y. Xie, G. Vacek, CD. Sherrill, T.D. Crawford, J.T.Fermann, W.D. Allen, B.R.Brooks, G.B. Fitzgerald, D. J. Fox, J. F. Gaw, N. C. Handy, W. D. Laidig, T. J. Lee, R. M. Pitzer, J. E. Rice, P. Saxe, A. C. Scheiner, and H. F. Schaefer, PSI 2.0.8, PSITECH, Inc., Watkinsville, GA 30677, 1995. E-mail: psi@ccqc.uga.edu. This program is available for a handling fee of $100
149. R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, T. Leininger, R. Lindh, A. W. Lloyd, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, K. Peterson, R. Pitzer, P. Pulay, G. Rauhut, M. Schutz, H. StolL, A. J. Stone, and T. Thorsteinsson. E-mail: molpro-support@tc.bham.ac.uk
150. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, ACES II. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlof and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jargensen and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor. E-mail: aces2@qtp.ufl.edu
151. K. Dowd, High Performance Computing: RISC Architectures, Optimization, and Bench-marks, O'Reilly and Associates, Sebastopol, CA, 1993
152. P. Carsky, L. J. Schaad, B. A. Hess, M. Urban, and J. Noga, J. Chem. Phys., 87, 411 (1987). Use of Molecular Symmetry in Coupled-Cluster Theory
153. M. Haser, J. Chem. Phys., 95, 8259 (1991). Molecular Point-Group Symmetry in Electronic Structure Calculations
154. F. Haase and R. Ahlrichs, J. Comput. Chem., 14, 907 (1993). Semidirect MP2 Gradient Evaluation on Workstation Computers-The MPGRAD Program
155. M. Kollwitz, M. Haser, and J. Gauss, J. Chem. Phys., 108, 8295 (1998). Non-Abelian Point Group Symmetry in Direct Second-Order Many-Body Perturbation Theory Calculations of NMR Chemical Shifts
156. R. Pauncz, Spin Eigenfunctions: Construction and Use, Plenum Press, New York, 1979
157. R. Pauncz, The Symmetric Group in Quantum Chemistry, CRC Press, Boca Raton, FL, 1995
158. X. Li and J. Paldus, J. Chem. Phys., 103, 6536 (1995). Unitary Group Based Open-Shell Coupled-Cluster Approach and Triplet and Open-Shell Singlet Stabilities of Hartree-Fock References
159. S. Wilson, in Electron Correlation in Atoms and Molecules, Vol. 1 of Methods in Computa-tional Chemistry, S. Wilson, Ed., Plenum Press, New York, 1987, pp. 251-309. Four-Index Transformations
160. C. Hampel, K. A. Peterson, and H.-J. Werner, Chem. Phys. Lett., 190, 1 (1992). A Com-parison of the Efficiency and Accuracy of the Quadratic Configuration Interaction (QCISD), Coupled-Cluster (CCSD), and Brueckner Coupled-Cluster (BCCD) Methods
161. P. R. Taylor, Int. J. Quantum Chem., 31, 521 (1987). Integral Processing in Beyond-Hartree-Fock Calculations
162. M. J. Frisch, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett., 166, 281 (1990). Semi-Direct Algorithms for the MP2 Energy and Gradient
163. H. Koch, O. Christiansen, R. Kobayashi, P. Jorgensen, and T. Helgaker, Chem. Phys. Lett., 228, 233 (1994). A Direct Atomic Orbital Driven Implementation of the Coupled Cluster Singles and Doubles (CCSD) Model
164. H. Koch, A. S. De Meras, T. Helgaker, and O. Christiansen, J. Chem. Phys., 104, 4157 (1996). The Integrals-Direct Coupled-Cluster Singles and Doubles Model
165. A. P. Rendell and T. J. Lee, J. Chem. Phys., 101, 400 (1994). Coupled-Cluster Theory Employing Approximate Integrals: An Approach to Avoid the InputJOutput and Storage Bottlenecks
166. J. M. L. Martin, J. Chem. Phys., 100, 8186 (1994). On the Performance of Correlation Consistent Basis Sets for the Calculation of Total Atomization Energies, Geometries and Harmonic Frequencies
167. J. Paldus, in New Horizons of Quantum Chemistry: Proceedings of the Fourth International Congress of Quantum Chemistry, P.-O. Lowdin and B. Pullman, Eds., D. Reidel, Dordrecht, 1983, pp. 31-60. Coupled Cluster Approaches to the Many-Electron Correlation Problem
168. J. Paldus, in Methods in Computational Molecular Physics, S. Wilson and G. H. F. Diercksen, Eds., Plenum Press, New York, 1992, pp. 99-194. Coupled Cluster Theory
169. A. Balkova and R. J. Bartlett, Chem. Phys. Lett., 193, 364 (1992). Coupled-Cluster Method for Open-Shell Singlets
170. A. Balkova and R. J. Bartlett, J. Chem. Phys., 99, 7907 (1993). The 2-Determinant Coupled-Cluster Method for Electric Properties of Excited Electronic States: The Lowest 1B1 and 3Bt States of the Water Molecule
171. D. Jayatilaka and T. J. Lee, Chem. Phys. Lett., 199, 211 (1992). The Form of Spin Orbitals for Open-Shell Restricted Hartree-Fock Reference Functions
172. D. Jayatilaka and T. J. Lee, J. Chem. Phys., 98, 9734 (1993). Open-Shell Coupled-Cluster Theory
173. T. D. Crawford, T. J. Lee, and H. F. Schaefer, J. Chem. Phys., 107, 9980 (1997). Spin-Restricted Brueckner Orbitals for Coupled-Cluster Wavefunctions
174. J. F. Stanton, J. Chem. Phys., 101, 371 (1994). On the Extent of Spin Contamination in Open-Shell Coupled-Cluster Wave Functions
175. T. J. Lee, A. P. Rendell, K. G. Dyall, and D. Jayatilaka, J. Chem. Phys., 100, 7400 (1994). Open-Shell Restricted Hartree-Fock Perturbation Theory: Some Considerations and Comparisons
176. S. Wolfram, Mathematica: A System for Doing Mathematics by Computer, 2nd ed., Addison-Wesley, New York, 1991
177. K. A. Brueckner, Phys. Rev., 96, 508 (1954). Nuclear Saturation and Two-Body Forces. II. Tensor Forces
178. R. K. Nesbet, Phys. Rev., 109, 1632 (1958). Brueckner's Theory and the Method of Super-position of Configurations
179. R. A. Chiles and C. E. Dykstra, J. Chem. Phys., 74, 4544 (1981). An Electron Pair Operator Approach to Coupled-Cluster Wave Functions. Application to He2, Be2, and Mg2 and Comparison with CEPA Methods
180. L. Z. Stolarczyk and H. J. Monkhorst, Int. J. Quantum Chem. Symp., 18, 267 (1984). Coupled-Cluster Method with Optimized Reference State
181. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett., 142, 354 (1987). The Optimization of Molecular Orbitals for Coupled Cluster Wavefunctions
182. 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
183. R. Kobayashi, N. C. Handy, R. D. Amos, G. W Trucks, M.J. Frisch, and J. A. Pople, J. Chem. Phys., 95, 6723 (1991). Gradient Theory Applied to the Brueckner Doubles Method
184. R. Kobayashi, R. D. Amos, and N. C. Handy, Chem. Phys. Lett., 184, 195 (1991). The Analytic Gradient of the Perturbative Triple Excitations Correction to the Brueckner Doubles Method
185. T. J. Lee, R. Kobayashi, N. C. Handy, and R. D. Amos, J. Chem. Phys., 96, 8931 (1992). Comparison of the Brueckner and Coupled-Cluster Approaches to Electron Correlation
186. 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
187. R. Kobayashi, H. Koch, P. Jargensen, and T. J. Lee, Chem. Phys. Lett., 211, 94 (1993). Comparison of Coupled-Cluster and Brueckner Coupled-Cluster Calculations of Molecular Properties
188. V. A. Kozlov and V. I. Pupyshev, Chem. Phys. Lett., 206, 151 (1993). Self-Consistent Brueckner Theory for Molecular Orbitals
189. R. Kobayashi, R. D. Amos, and N. C. Handy, J. Chem. Phys., 100, 1375 (1994). Large Basis Set Calculations Using Brueckner Theory
190. J. D. Watts and R. J. Bartlett, Int. J. Quantum Chem. Symp., 28, 195 (1994). Coupled-Cluster Singles, Doubles, and Triples Calculations with Hartree-Fock and Brueckner Orbital Reference Determinants: A Comparative Study
191. G. E. Scuseria, Int. J Quantum Chem., 55, 165 (1995). On the Connections Between Brueckner-Coupled-Cluster, Density-Dependent Hartree-Fock, and Density Functional Theory
192. C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys., 109, 4171 (1998). Energies and Analytic Gradients for a Coupled-Cluster Doubles Model Using Variational Brueckner Orbitals. Application to Symmetry Breaking in OJ
193. J. Cizek and J. Paldus, J. Chem. Phys., 47, 3976 (1967). Stability Conditions for the Solutions of the Hartree-Fock Equations for Atomic and Molecular Systems. Application to the Pi-Electron Model of Cyclic Polyenes
194. J. Paldus and J. Cizek, Chem. Phys. Lett., 3, 1 (1969). Stability Conditions for the Solutions of the Hartree-Fock Equations for the Simple Open-Shell Case
195. E. R. Davidson and W. T. Borden, J. Phys. Chem., 87, 4783 (1983). Symmetry Breaking in Polyatomic Molecules: Real and Artifactual
196. T. Bally and W. T. Borden, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, Vol. 13, pp. 1-97. Calculations on Open-Shell Molecules: A Beginner's Guide
197. W. D. Allen, D. A. Horner, R. L. DeKock, R. B. Remington, and H. F. Schaefer, Chem. Phys., 133, 11 (1989). The Lithium Superoxide Radical: Symmetry Breaking Phenomena and Potential Energy Surfaces
198. O. Goscinski, Int. J. Quantum Chem. Symp., 19, 51 (1986). Are Localized Broken Symmetry Solutions Acceptable in Molecular Calculations?
199. P.-O. Lowdin, Rev. Mod. Phys., 35, 496 (1963). Discussion on the Hartree-Fock Approximation
200. K. Deguchi, K. Nishikawa, and S. Aono, J. Chem. Phys., 75, 4165 (1981). Instabilities of the Hartree-Fock Solution and the Vibrational Mode in a Molecule
201. Y. Yamaguchi, I. L. Alberts, J. D. Goddard, and H. F. Schaefer, Chem. Phys., 147, 309 (1990). Use of the Molecular Orbital Hessian for Self-Consistent-Field (SCF) Wavefunctions
202. N. A. Burton, Y. Yamaguchi, I. L. Alberts, and H. F. Schaefer, J. Chem. Phys., 95, 7466 (1991). Interpretation of Excited State Hartree-Fock Analytic Derivative Anomalies for N02 and HC02 Using the Molecular Orbital Hessian
203. L. A. Barnes and R. Lindh, Chem. Phys. Lett., 223, 207 (1994). Symmetry Breaking in O4: An Application of the Brueckner Coupled-Cluster Method
204. Y. Xie, W. D. Allen, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys., 104, 7615 (1996). Is the Oxywater Radical Cation More Stable Than Neutral Oxywater?
205. J. Hrusak and S. Iwata, J. Chem. Phys., 106, 4877 (1997). The Vibrational Spectrum of H2OJ Radical Cation: An Illustration of Symmetry Breaking
206. T. D. Crawford, J. F. Stanton, P. G. Szalay, and H. F. Schaefer, J. Chem. Phys., 107, 2525 (1997). The C 2A2 Excited State of N02: Evidence for a C$ Equilibrium Structure and a Failure of Some Spin-Restricted Reference Wavefunctions
207. K. Shibuya, C. Terauchi, M. Sugawara, K. Aoki, K. Tsuji, and S. Tsuchiya, J. Mol. Struct., 413-414, 501 (1997). Vibrational Level Structure of N02 C 2A2 in the Energy Region of 16200-21000 cm-1: Evidence for the Breakdown of C2v Symmetry
208. R. A. King, T. D. Crawford, J. F. Stanton, and H. F. Schaefer, J. Am. Chem. Soc, submitted, 1999. Conformations of [10]Annulene. More Bad News for Density-Functional Theory and Perturbation Theory
209. P. Pulay, Chem. Phys. Lett., 100, 151 (1983). Localizability of Dynamic Electron Correlation
210. S. Sasbo and P. Pulay, Chem. Phys. Lett., 113, 13 (1985). Local Configuration Interaction: An Efficient Approach for Larger Molecules
211. P. Pulay and S. Ssebo, Theor. Chim. Acta, 69, 357 (1986). Orbital-Invariant Formulation and Second-Order Gradient Evaluation in M0ller-Plesset Perturbation Theory
212. S. Saeb0 and P. Pulay, J. Chem. Phys., 86, 914 (1987). Fourth-Order Moller-Plesset Perturba-tion Theory in the Local Correlation Treatment. I. Method
213. S. Ssebo, W. Tong, and P. Pulay, J. Chem. Phys., 98, 2170 (1993). Efficient Elimination of Basis Set Superposition Errors by the Local Correlation Method: Accurate Ab Initio Studies of the Water Dimer
214. C. Hampel and H.-J. Werner, J. Chem. Phys., 104, 6286 (1996). Local Treatment of Electron Correlation in Coupled Cluster Theory
215. J. D. Watts and R.J. Bartlett, J. Chem. Phys., 101, 3073 (1994). The Inclusion of Connected Triples Excitations in the Equation-of-Motion Coupled-Cluster Methods
216. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett., 233, 81 (1995). Economical Triple Excita-tion Equation-of-Motion Coupled-Cluster Methods for Excitation-Energies
217. J. D. Watts and R.J. Bartlett, Chem. Phys. Lett., 258, 581 (1996). Iterative and Noniterative Triple Excitation Corrections in Coupled-Cluster Methods for Excited Electronic States-The EOM-CCSDT-3 and EOM-CCSD(T) Methods
218. O. Christiansen, H. Koch, and P. jorgensen, J. Chem. Phys., 105, 1451 (1996). Perturbative Triple Excitation Corrections to Coupled Cluster Singles and Doubles Excitation Energies
219. P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys., 99, 1875 (1993). A State-Selective Multireference Coupled-Cluster Theory Employing the Single-Reference Formalism
220. P. Piecuch and L. Adamowicz, J. Chem. Phys., 102, 898 (1995). Breaking Bonds with the State-Selective Multireference Coupled-Cluster Methods Employing the Single-Reference Formalism
221. A. Banerjee and J. Simons, J. Chem. Phys., 76, 4548 (1982). Applications of Multiconfigura-tional Coupled-Cluster Theory
222. W. D. Laidig and R. J. Bartlett, Chem. Phys. Lett., 104, 424 (1984). A Multi-Reference Coupled-Cluster Method for Molecular Applications
223. P. G. Szalay and R. J. Bartlett, J. Chem. Phys., 103, 3600 (1995). Approximately Extensive Modifications of the Multireference Configuration Interaction Method: A Theoretical and Practical Analysis
224. K. B. Ghose, P. Piecuch, and L. Adamovicz, J. Chem. Phys., 103, 9331 (1995). Improved Computational Strategy for the State-Selective Coupled-Cluster Theory with Semi-Internal Triexcited Clusters: Potential Energy Surface of the HF Molecule
225. J. T Fermann, C. D. Sherrill, T. D. Crawford, and H. F. Schaefer, J. Chem. Phys., 100, 8132 (1994). Benchmark Studies of Electron Correlation in Six-Electron Systems
226. N. C. Handy and A. M. Lee, Chem. Phys. Lett., 252, 425 (1996). The Adiabatic Approximation
227. J. Almlof and P. R. Taylor, J. Chem. Phys., 86, 4070 (1987). General Contraction of Gaussian Basis Sets. I. Atomic Natural Orbitals for First-and Second-Row Atoms
228. J. Almlof, T. Helgaker, and P. R. Taylor, J. Phys. Chem., 92, 3029 (1988). Gaussian Basis Sets for High-Quality Ab Initio Calculations
229. T. H. Dunning, J. Chem. Phys., 90, 1007 (1989). Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon
230. B. J. Persson and P. R. Taylor, J. Chem. Phys., 105, 5915 (1996). Accurate Quantum-Chemical Calculations: The Use of Gaussian-Type Geminal Functions in the Treatment of Electron Correlation
231. J. M. L. Martin and P. R. Taylor, J. Chem. Phys., 106, 8620 (1997). Benchmark Quality Total Atomization Energies of Small Polyatomic Molecules
232. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys., 106, 9639 (1997). Basis-Set Convergence of Correlated Calculations on Water
233. W. Klopper, Habilitationsschrift, Eidgenossischen Technischen Hochschule, Zurich, 1996. r12-Dependent Wave Functions