Many – body methods in chemistry and physics: MBPT and coupled-cluster theory

Many - Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory

Volumn 9780521818322, Issue , 2009, Pages 1-532

  Shavitt, Isaiah ^a   Bartlett, Rodney J ^b  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGEBRA; ATOMIC PHYSICS; CLUSTER ANALYSIS; COMPUTATION THEORY; NUMERICAL METHODS; QUANTUM CHEMISTRY; QUANTUM THEORY;

ALGEBRAIC EQUATIONS; CHEMICAL PHYSICS; COMPUTATIONAL PROCEDURES; COUPLED-CLUSTER THEORY; MANY BODY PERTURBATION THEORY; MATHEMATICAL TOOLS; STRUCTURE , PROPERTIES; UNIFIED APPROACH;

PERTURBATION TECHNIQUES;

EID: 84929720813     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1017/CBO9780511596834     Document Type: Book

References (332)

1. Adams, B. G. And Paldus, J. (1979). Orthogonally-spin-adapted coupled-cluster theory for closed-shell systems including triexcited clusters, Phys. Rev. A20, 1–17.
2. Adams, B. G., Jankowski, K. And Paldus, J. (1979). Quasi-degeneracy and coupled-pair theories, Chem. Phys. Lett.67, 144–8.
3. Adamowicz, L., Laidig, W. D. And Bartlett, R. J. (1984). Analytical gradients for the coupled-cluster method, Int. J. Quantum Chem., Quantum Chem. Symp.18, 245–54.
4. Ahlrichs, R., Lischka, H., Staemmler, V. And Kutzelnigg, W. (1975). Pno-CI (pair natural orbital configuration interaction) and CEPA-PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell states, J. Chem. Phys.62, 1225–34.
5. Arponen, J. (1983). Variational principles and linked-cluster exp Sexpansions for static and dynamic many-body problems, Ann. Phys. (New York)151, 311–82.
6. Arponen, J. S. And Bishop, R. F. (1991). Independent-cluster parametriza-tions of wave functions in model field theories. I. Introduction to their holomorphic representations, Ann. Phys. (New York)207, 171–217.
7. Auer, A. A., Baumgartner, G., Bernholdt D. E. Et al.(2006). Automatic code generation for many-body electronic structure methods: the tensor contraction engine, Mol. Phys.104, 211–28.
8. Baker, H. F. (1905). Alternants and continuous groups, Proc. London Math. Soc., Ser.23, 24–47.
9. Balkova, A. And Bartlett, R. J. (1992). Coupled-cluster method for open-shell singlet states, Chem. Phys. Lett.193, 364–72.
10. Balkova, A. And Bartlett, R. J. (1994). A multireference coupled-cluster study of the ground and lowest excited states of cyclobutadiene, J. Chem. Phys.101, 8972–87.
11. Balkova, A. And Bartlett, R. J. (1995). On the singlet-triplet separation in methylene. A critical comparison of single- versus two-determinant (generalized valence bond) coupled-cluster theory, J. Chem. Phys. 102, 7116–23.
12. Bartlett, R. J. (1981). Many-body perturbation theory and coupled cluster theory for electron correlation in molecules, Ann. Rev. Phys. Chem. 32, 359–401.
13. Bartlett, R. J. (1986). Analytical evaluation of gradients in coupled-cluster and many-body perturbation theory, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, eds. P. Jprgensen and J. Simons (Reidel, Dordrecht), pp. 35–61.
14. Bartlett, R. J. (1989). Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistry, J. Phys. Chem.93, 1697–708.
15. Bartlett, R. J. (1995). Coupled-cluster theory: an overview of recent developments, in Modern Electronic Structure Theory, Part I, ed. D. R. Yarkony (World Scientific, Singapore), pp. 1047–131.
16. Bartlett, R. J. (2005). How and why coupled-cluster theory became the preeminent method in ab initio quantum chemistry, in Theory and Applications of Computational Chemistry. The First Forty Years, eds. C. Dykstra, G. Frenking, K. Kim and G. Scuseria (Elsevier, Amsterdam), pp. 1191–221.
17. Bartlett, R. J. And Brandas, E. J. (1972). Reduced partitioning procedure in configuration interaction studies. I. Ground states, J. Chem. Phys.56, 5467–77.
18. Bartlett, R. J., Cole, S. J., Purvis, G. D., Ermler, W. C., Hsieh, H. C. And Shavitt, I. (1987). The quartic force field of H2o determined by many-body methods. Ii. Effects of triple excitations, J. Chem. Phys.87, 6579–91.
19. Bartlett, R. J., Grabowski, I., Hirata, S. And Ivanov, S. (2005). The exchange-correlation potential in ab initiodensity functional theory, J. Chem. Phys.122, 034104–1-12.
20. Bartlett, R. J., Kucharski, S. A., Noga, J., Watts, J. D. And Trucks, G. W. (1989). Some consideration of alternative ansätze in coupled-cluster theory, in Many-Body Methods in Quantum Chemistry (Lecture Notes in Chemistry, No. 52), ed. U. Kaldor (Springer, Berlin), pp. 125–49.
21. Bartlett, R. J. And Musial, M. (2007). Coupled-cluster theory in quantum chemistry, Rev. Mod. Phys.T9, 291–352.
22. Bartlett, R. J. And Noga, J. (1988). The expectation value coupled-cluster method and analytical energy derivatives, Chem. Phys. Lett.150, 29–36.
23. Bartlett, R. J. And Purvis, G. D., III., (1978). Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem, Int. J. Quantum Chem.14, 561–81.
24. Bartlett, R. J. And Purvis, G. D., III., (1980). Molecular applications of coupled cluster and many-body perturbation methods, Phys. Scripta21, 255–65.
25. Bartlett, R. J., Sekino, H. And Purvis, G. D., III., (1983). Comparison of MBPT and coupled-cluster methods with full CI. Importance of triple excitations and infinite summations, Chem. Phys. Lett.98, 66–71.
26. Bartlett, R. J. And Shavitt, I. (1977A). Determination of the size-consistency error in the single and double excitation configuration interaction model, Int. J. Quantum Chem., Quantum Chem. Symp. 11, 165–73. Erratum (1978).Int. J. Quantum Chem., Quantum Chem. Symp. 12, 543–4.
27. Bartlett, R. J. And Shavitt, I. (1977B). Comparison of high-order many-body perturbation theory and configuration interaction for H2o, Chem. Phys. Lett.50, 190–8. Erratum (1978). Chem. Phys. Lett. 89, 157–8.
28. Bartlett, R. J., Shavitt, I. And Purvis, G. D., III., (1979). The quartic force field of H2o determined by methods that include quadruple excitation effects, J. Chem. Phys.85, 281–91.
29. Bartlett, R. J. And Silver, D. M. (1974A). Correlation energy in LiH, BH, and HF with many-body perturbation theory using Slater-type atomic orbitals, Int. J. Quantum Chem., Quantum Chem. Symp. 8, 271–6. Erratum (1976). Int. J. Quantum Chem.10, 185–6.
30. Bartlett, R. J. And Silver, D. M. (1974B). Many-body perturbation theory applied to hydrogen fluoride, Chem. Phys. Lett. 29, 199–203. Erratum (1976). Chem. Phys. Lett.167, 198.
31. Bartlett, R. J. And Stanton, J. F. (1994). Applications of post-HartreeFock methods: a tutorial, Rev. Comput. Chem.5, 65–169.
32. Bartlett, R. J. And Watts, J. D. (1998). Aces II program system, in Encyclopedia of Computational Chemistry, eds. P. V. R. Schleyer, N. L. Allinger, T. Clark et al.(John Wiley & Sons, Chichester, UK), Vol. 1, pp. 1–7.
33. Bartlett, R. J., Watts, J. D., Kucharski, S. A. And Noga, J. (1990). Noniterative fifth-order triple and quadruple excitation energy corrections in correlated methods, Chem. Phys. Lett.165, 513–22.
34. Bauschlicher Jr, C. W., Langhoff, S. R., Taylor, P. R., Handy, N. C. And Knowles P. J. (1986). Benchmark full configuration-interaction calculations on HF and NH2, J. Chem. Phys.85, 1469–74.
35. Bauschlicher Jr, C. W. And Taylor P. R. (1986). Benchmark full configuration-interaction calculations on H2o, F, and F-, J. Chem. Phys.88, 2779–83.
36. Bethe, H. E. (1956). Nuclear many-body problem, Phys. Rev.93, 135–390.
37. Bethe H. E. And Goldstone, J. (1957). Effect of a repulsive core in the theory of complex nuclei, Proc. R. Soc. (London) A168, 551–67.
38. Bethe H. E. And Salpeter, E. E. (1957). Quantum Mechanics of One- and Two-Electron Atoms(Springer, Berlin), pp. 122–3.
39. Binkley, J. S. And Pople, J. A. (1975). MoLler-Plesset theory for atomic ground state energies, Int. J. Quantum Chem.9, 229–36.
40. Bloch, C. (1958). Sur la theorie des perturbations des etats lies, Nuc. Phys. 6, 329–47.
41. Bloch, C. And Horowitz, J. (1958). Sur la determination des premiers etats d’un systeme de fermions dans le cas degenere, Nuc. Phys.83, 91–105.
42. Bomble, Y. J., Stanton, J. F., Kallay, M. And Gauss, J. (2005). Coupled-cluster methods including noniterative corrections for quadruple excitations, J. Chem. Phys.95, 054101–1-8.
43. Brandas, E. And Goscinski, O. (1970). Variation-perturbation expansions and Pade approximants to the energy, Phys. Rev. A1, 552–60.
44. Brandow, B. (1966). Linked-cluster expansion for open-shell nuclei, in Proceedings of the International School of Physics “Enrico Fermi”, Course 36, ed C. Bloch (Academic Press, New York), pp. 496–512.
45. Brandow, B. H. (1967). Linked-cluster expansions for the nuclear many-body problem, Rev. Mod. Phys.S9, 771–828.
46. Brandow, B. H. (1977). Linked-cluster perturbation theory for closed- and open-shell systems, Adv. Quantum Chem.10, 187–249.
47. Brillouin, L. (1932). Les problemes de perturbations et le champs self-consistents, J. Phys. Radium, 90, 373–89.
48. Brillouin, L. (1933A). Champs self-consistents et electron metalliques (III), J. Phys. Radium,74, 1–9.
49. Brillouin, L. (1933B). La methode du champ self-consistent, Actual. Sci. Ind., No. 71.
50. Brillouin, L. (1934). Les champs “self-consistents” de Hartree et de Fock, Actual. Sci. Ind., No. 159.
51. Brueckner, K. A. (1955). Many-body problem for strongly interacting particles. Ii. Linked cluster expansion, Phys. Rev.100, 36–45.
52. Brueckner, K. A. And Levinson, C. A. (1955). Approximate reduction of the many-body problem for strongly interacting particles to a problem of self-consistent fields, Phys. Rev.97, 1344–52.
53. Burton, P. G., Buenker, R. J., Bruna P. J. And Peyerimhoff, S. D. (1983). Comparison of perturbatively corrected MRD CI results with a full CI treatment of the BH ground state, Chem. Phys. Lett.95, 379–85.
54. Campbell, J. E. (1897). On the law of combination of operators bearing on the theory of continuous transformation groups, Proc. London Math. Soc.28, 381–90.
55. Chan, G. K.-L., Kallay, M. And Gauss, J. (2004). State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve, J. Chem. Phys.121, 6110–6.
56. Chattopadhyay, S., Mahapatra, U. S. And Mukherjee, D. (1999). Property calculations using perturbed orbitals via state-specific multireference coupled cluster and perturbation theories, J. Chem. Phys. 111, 3820–31.
57. Chaudhuri, R., Mukhopadhyay Jr, D. And Mukherjee, D. (1989). Applications of open-shell coupled cluster theory using an eigenvalue-independent partitioning technique: approximate inclusion of triples in IP calculations, Chem. Phys. Lett.162, 393–8.
58. Chaudhuri, R., Sinha, D. And Mukherjee, D. (1989). On the extensiv-ity of the roots of effective Hamiltonians in many-body formalisms employing incomplete model spaces, Chem. Phys. Lett.163, 165–70.
59. Chiles, R. A. And Dykstra, C. E. (1981). An electron pair operator approach to coupled cluster wave functions. Application to He2, Be2, and Mg2 and comparison with CEPA methods, J. Chem. Phys.74, 4544–56.
60. Christiansen, O., Jprgensen, P. And Hättig, C. (1998). Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy, Int. J. Quantum Chem.68, 1–52.
61. Christiansen, O., Koch, H., Jprgensen, P. And Olsen, J. (1996). Excitation energies of H2o, N2 and C2 in full configuration interaction and coupled cluster theory, Chem. Phys. Lett.256, 185–94.
62. Cázek, J. (1966). On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods, J. Chem. Phys. 45, 4256–66.
63. Cázek, J. (1969). On the use of the cluster expansion and the technique of diagrams in calculations of correlation effects in atoms and molecules, Adv. Chem. Phys.14, 35–89.
64. Cázek, J. And Paldus, J. (1967). Stability conditions for the solution of the Hartree-Fock equations for atomic and molecular systems. Application to the pi-electron model of cyclic polyenes, J. Chem. Phys.88, 3976–85.
65. Cázek, J. And Paldus, J. (1971). Correlation problems 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, 359–79.
66. Coester, F. (1958). Bound states of a many-particle system, Nucl. Phys. 84, 421–4.
67. Coester, F. And Kummel, H. (1960). Short-range correlation in nuclear wave functions, Nucl. Phys.85, 477–85.
68. Comeau, D. C. And Bartlett, R. J. (1993). The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states, Chem. Phys. Lett.104, 414–23.
69. Crawford, T. D. And Sekino, H. (2009). On the performance of a size-extensive variant of equation-of-motion coupled cluster theory for optical rotation in chiral molecules, Prog. Theor. Chem. Phys., in press.
70. Crawford, T. D. And Stanton, J. F. (1998). Investigation of an asymmetric triple-excitation correction for coupled-cluster energies, Int. J. Quantum Chem.84, 601–11.
71. Dalgaard, E. And Monkhorst, H. J. (1983). Some aspects of the time-dependent coupled-cluster approach to dynamic response functions, Phys. Rev. A85, 1217–22.
72. Dalgarno, A. And Stewart, A. L. (1958). A perturbation calculation of properties of the helium iso-electronic sequence, Proc. R. Soc. (London) A107, 245–59.
73. Daudey, J.-P., Heully, J.-L. And Malrieu, J.-P. (1993). Size-consistent self-consistent truncated or selected configuration interaction, J. Chem. Phys.99, 1240–54.
74. Davidson, E. R. (1974). Configuration interaction description of electron correlation, in The World of Quantum Chemistry, eds. R. Daudel and B. Pullman (Reidel, Dordrecht), pp. 17–30.
75. Davidson, E. R. (1975). The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices, J. Comput. Phys.17, 87–94.
76. Davidson, E. R. And Silver, D. W. (1977). Size consistency in the dilute helium gas electronic structure, Chem. Phys. Lett.52, 403–6.
77. Dirac, P. A. M. (1927). The quantum theory of the emission and absorption of radiation, Proc. R. Soc. (London) A114, 243–65.
78. Ditchfield, R. (1974). Self-consistent perturbation theory of diamagnetism. I. A gauge-invariant LCAO method for N.M.R. Chemical shifts, Mol. Phys.27, 789–807.
79. Dunning Jr, T. H. (1989). Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, J. Chem. Phys.90, 1007–23.
80. Dyson, F. J. (1949A). The radiation theories of Tomonaga, Schwinger, and Feynman, Phys. Rev.75, 486–502.
81. Dyson, F. J. (1949B). The Smatrix in quantum electrodynamics, Phys. Rev.75, 1736–55.
82. Emrich, K. (1981). An extension of the coupled cluster formalism to excited states, Nucl. Phys. A351, 379–96.
83. Epstein, P. S. (1926). The Stark effect from the point of view of Schroedinger’s quantum theory, Phys. Rev.28, 695–710.
84. Evangelista, F. A., Allen, W. D. And Schaefer, H. F., III, (2006). High-order excitations in state-universal and state-specific multireference coupled cluster theories: model systems, J. Chem. Phys.125, 1541131–16.
85. Feynman, R. P. (1949A). The theory of positrons, Phys. Rev.76, 749–59.
86. Feynman, R. P. (1949B). Space-time approach to quantum electrodynamics, Phys. Rev.76, 769–89.
87. Frantz, L. M. And Mills, R. L. (1960). Many-body basis for the optical model, Nucl. Phys.15, 16–32.
88. Gauss, J. (1993). Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts, J. Chem. Phys.99, 3629–43.
89. Gauss, J., Lauderdale, W. J., Stanton, J. F., Watts, J. D. And Bartlett, R. J. (1991). Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree-Fock (ROHF) reference functions, Chem. Phys. Lett.182, 207–15.
90. Gauss, J., Ruud, K. And Helgaker, T. (1996). Perturbation-dependent atomic orbitals for the calculation of spin-rotation constants and rotational gtensors, J. Chem. Phys.105, 2804–12.
91. Gauss, J. And Stanton, J. F. (1995). Gauge-invariant calculation of nuclear magnetic shielding constants at the coupled-cluster singles and doubles level, J. Chem. Phys.102, 251–3.
92. Gauss, J. And Stanton, J. F. (2000). Analytic first and second derivatives for the CCSDT-n (n = 1–3) models: a first step toward the efficient calculation of CCSDT properties, Phys. Chem. Chem. Phys.2, 204–760.
93. Gauss, J., Stanton, J. F. And Bartlett, R. J. (1991). Analytic evaluation of energy gradients at the coupled-cluster singles and doubles level using quasi-restricted Hartree-Fock open-shell reference functions, J. Chem. Phys.95, 2639–45.
94. Gerratt, J. And Mills, I. M. (1968). Force constants and dipole-moment derivatives of molecules from perturbed Hartree-Fock calculations. I, J. Chem. Phys.49, 1719–29.
95. Goldstone, J. (1957). Derivation of the Brueckner many-body theory, Proc. R. Soc. (London) A86, 267–79.
96. Goscinski, O. (1967). Continued fractions and upper and lower bounds in the Brillouin-Wigner perturbation scheme, Int. J. Quantum Chem. 1, 769–80.
97. Gwaltney, S. R. And Head-Gordon, M. (2001). A second-order perturba-tive correction to the coupled-cluster singles and doubles method: CCSD(2), J. Chem. Phys.115, 2014–21.
98. Handy, N. C., Pople, J. A., Head-Gordon, M., Raghavachari, K. And Trucks, G. W. (1989). Size-consistent Brueckner theory limited to double substitutions, Chem. Phys. Lett.164, 185–92.
99. Handy, N. C. And Schaefer III, H. F. (1984). On the evaluation of analytic energy derivatives for correlated wave functions, J. Chem. Phys.S1, 5031–3.
100. Haque, M. A. And Mukherjee, D. (1984). Application of cluster expansion techniques to open-shells: calculation of difference energies, J. Chem. Phys.S0, 5058–69.
101. Harris, F. E., Monkhorst, H. J. And Freeman, D. L. (1992). Algebraic and Diagrammatic Methods in Many-Fermion Theory(Oxford University Press, New York).
102. Hausdorff, F. (1906). Die symbolische Exponentialformel in der Gruppentheorie, Ber. Verhandl. Sachs. Akad. Wiss. Leipzig, Math.-Naturw. Kl.88, 19–48.
103. Hirao, K. And Nakatsuji, H. (1978A). Cluster expansion of the wave function. Structure of the closed-shell orbital theory, J. Chem. Phys.69, 4535–47.
104. Hirao, K. And Nakatsuji, H. (1978B). Cluster expansion of the wave function. The open-shell orbital theory including electron correlation, J. Chem. Phys.69, 4548–63.
105. Hirata, S. (2003). Tensor contraction engine: abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theory, J. Phys. Chem. A94, 9887–97.
106. Hirata, S. (2004). Higher-order equation-of-motion coupled-cluster methods, J. Chem. Phys.121, 51–9.
107. Hirata, S. And Bartlett, R. J. (2000). High-order coupled-cluster calculations through connected octuple excitations, Chem. Phys. Lett.104, 216–24.
108. Hirata, S., Fan, P.-D., Auer, A. A., Nooijen, M. And Piecuch, P. (2004). Combined coupled-cluster and many-body perturbation theories, J. Chem. Phys.121, 12187–207.
109. Hirata, S., Nooijen, M. And Bartlett, R. J. (2000A). High-order determi-nantal equation-of-motion coupled-cluster calculations for electronic excited states, Chem. Phys. Lett.109, 255–62.
110. Hirata, S., Nooijen, M. And Bartlett, R. J. (2000B). High-order deter-minantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states, Chem. Phys. Lett.85, 459–68.
111. Hirschfelder, J. O., Byers-Brown, W. And Epstein, S. T. (1964). Recent developments in perturbation theory, Adv. Quantum Chem.1, 255–374.
112. Hose, G. And Kaldor, U. (1979). Diagrammatic many-body perturbation theory for general model spaces, J. Phys. B12, 3827–55.
113. Hose, G. And Kaldor, U. (1980). A general model space diagrammatic perturbation theory, Phys. Scripta21, 357–61.
114. Hose, G. And Kaldor, U. (1982). Quasidegenerate perturbation theory, J. Phys. Chem.89, 2133–40.
115. Hose, G. And Kaldor, U. (1984). General-model-space many-body perturbation theory: the (2s 3p)1,3Pstates in the Be isoelectronic sequence, Phys. Rev. A83, 2932–5.
116. Hubac, I., Pittner, J. And Carsky, P. (2000). Size-extensivity correction for the state-specific multireference Brillouin-Wigner coupled-cluster theory, J. Chem. Phys.112, 8779–84.
117. Hubbard, J. (1957). The description of collective motion in terms of many-body perturbation theory, Proc. R. Soc. (London) A240, 539–60.
118. Hubbard, J. (1958A). The description of collective motion in terms of many-body perturbation theory. Ii. The correlation energy of a free-electron gas, Proc. R. Soc. (London) A243, 336–52.
119. Hubbard, J. (1958B). The description of collective motion in terms of many-body perturbation theory. Iii. The extension of the theory to the non-uniform gas, Proc. R. Soc. (London) A244, 199–211.
120. Huby, R. (1961). Formulae for non-degenerate Rayleigh-Schrodinger perturbation theory in any order, Proc. Phys. Soc. (London)78, 529–36.
121. Hugenholtz, N. M. (1957). Perturbation theory of large quantum systems, Physica23, 481–532.
122. Hylleraas, E. A. (1930). Uber den Grundterm der Zweielektronenprobleme von H_, He, Li+, Be++ usw. Z. Phys.65, 209–25.
123. Jana, D., Bandyopadhyay, D. And Mukherjee, D. (1999). Development and applications of relaxation-inducing cluster expansion theory for treating strong relaxation and differential correlation effects, Theor. Chem. Acc.102, 317–27.
124. Jankowski, K. And Kowalski, K. (1999A). Physical and mathematical content of coupled-cluster equations: correspondence between coupled-cluster and configuration-interaction solutions, J. Chem. Phys.110, 3714–29.
125. Jankowski, K. And Kowalski, K. (1999B). Physical and mathematical content of coupled-cluster equations. Ii. On the origin of irregular solutions and their elimination via symmetry adaptations, J. Chem. Phys.110, 9345–52.
126. Jankowski, K. And Kowalski, K. (1999C). Physical and mathematical content of coupled-cluster equations. Iii. Model studies of dissociation processes for various reference states, J. Chem. Phys.111, 2940–51.
127. Jankowski, K. And Kowalski, K. (1999D). Physical and mathematical content of coupled-cluster equations. Iv. Impact of approximations to the cluster operator on the structure of solutions, J. Chem. Phys. 111, 2952–59.
128. Jankowski, K., Kowalski, K., Grabowski, I. And Monkhorst, H. J. (1999). Correspondence between physical states and solutions to the coupled-cluster equations, Int. J. Quantum Chem.75, 483–96.
129. Jankowski, K. And Paldus, J. (1980). Applicability of coupled-pair theories to quasi-degenerate electronic states: a model study, Int. J. Quantum Chem.18, 1243–69.
130. Janssen, C. L. And Schaefer, H. F., III., (1991). The automated solution of second quantization equations with application to the coupled cluster approach, Theor. Chim. Acta79, 1–42.
131. Jayatilaka, D. And Lee, T. J. (1993). Open-shell coupled-cluster theory, J. Chem. Phys.9S, 9734–47.
132. Jeziorski, B. And Monkhorst, H. J. (1981). Coupled-cluster methods for multidimensional reference states, Phys. Rev. A24, 1668–81.
133. Jordan, P. And Klein, O. (1927). Zum Mehrkörperproblem der Quantentheorie, Z. Phys.45, 751–65.
134. Jordan, P. And Wigner, E. P. (1928). Über das Paulische Aquivalenzverbot, Z. Phys.88, 631–51.
135. J0rgensen, P. And Simons, J. (1983). Ab initioanalytical molecular gradients and Hessians, J. Chem. Phys.91, 334–57.
136. Kaldor, U. (1973A). Many-body perturbation-theory calculations with finite, bound basis sets, Phys. Rev. A84, 427–34.
137. Kaldor, U. (1973B). Many-body perturbation-theory calculations for excited molecular states, Phys. Rev. Lett84, 1338–40.
138. Kaldor, U. (1984). General model space perturbation theory: excitation and ionization of N2, J. Chem. Phys.84, 2406–10.
139. Kallay, M. And Gauss, J. (2003). Analytic first derivatives for general coupled-cluster and configuration interaction models, J. Chem. Phys.119, 2991–3004.
140. Kallay, M. And Gauss, J. (2004). Analytic second derivatives for general coupled-cluster and configuration interaction models, J. Chem. Phys.120, 6841–8.
141. Kállay, M. And Surján P. R. (2000). Computing coupled-cluster wave functions with arbitrary excitations, J. Chem. Phys.11S, 1359–65.
142. Kallay, M. And Surjan, P. R. (2001). Higher excitations in coupled-cluster theory, J. Chem. Phys.115, 2945–54.
143. Kelly, H. P. (1963). Correlation effects in atoms, Phys. Rev.84, 684–99.
144. Kelly, H. P. (1964A). Correlation effects in many fermion systems. Ii. Linked clusters, Phys. Rev.874, 1450–3.
145. Kelly, H. P. (1964B). Many-body perturbation theory applied to atoms, Phys. Rev.89, 162–170.
146. Kelly, H. P. (1968). Correlation structure in atoms, Adv. Theor. Phys.2, 75–169.
147. Kelly, H. P. (1969). Application of many-body diagram techniques in atomic physics, Adv. Chem. Phys.14, 129–90.
148. Koch, H., Christiansen, O., J0rgensen, P. And Olsen, J. (1995). Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models, Chem. Phys. Lett.244, 75–82.
149. Koch, H., Christiansen, O., Kobayashi, R., J0rgensen, P. And Helgaker, T. (1994). A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model, Chem. Phys. Lett.228, 233–8.
150. Koch, H. And J0rgensen, P. (1990). Coupled cluster response functions, J. Chem. Phys.93, 3333–44.
151. Koch, H., Kobayashi, R., de Merás, A. S. And J0rgensen, P. (1994). Calculation of size-intensive transition moments from the coupled cluster singles and doubles linear response function, J. Chem. Phys.100, 4393–400.
152. Koch, S. And Kutzelnigg, W. (1981). Comparison of CEPA and CP-MET methods, Theor. Chim. Acta59, 387–411.
153. Kohn, W. And Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects, Phys. Rev.l40, 1133–8.
154. Kowalski, K. And Jankowski, K. (1998). Towards complete solutions to systems of nonlinear equations of many-electron theories, Phys. Rev. Lett.8l, 1195–98.
155. Krogh, J. W. And Olsen, J. (2001). A general coupled cluster study of the N2 molecule, Chem. Phys. Lett.344, 578–86.
156. Krylov, A. I. (2001). Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model, Chem. Phys. Lett.338, 375–84.
157. Kucharski, S. A. And Bartlett, R. J. (1988). Multireference many-body perturbation theory, Int. J. Quantum Chem., Quantum Chem. Symp. 22, 383–405.
158. Kucharski, S. A. And Bartlett, R. J. (1989). Coupled-cluster methods that include connected quadruple excitations, T4: CCSDTQ-1 and Q(CCSDT), Chem. Phys. Lett.l58, 550–5.
159. Kucharski, S. A. And Bartlett, R. J. (1991A). Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations, Theor. Chim. Acta8O, 387–405.
160. Kucharski, S. A. And Bartlett, R. J. (1991B). Hilbert space multireference coupled-cluster methods. I. The single and double excitation model, J. Chem. Phys.95, 8227–38.
161. Kucharski, S. A. And Bartlett, R. J. (1992). The coupled-cluster single, double, triple, and quadruple excitation method, J. Chem. Phys. 9T, 4282–8.
162. Kucharski, S. A. And Bartlett, R. J. (1993). Coupled-cluster methods correct through sixth order, Chem. Phys. Lett.206, 574–83.
163. Kucharski, S. A. And Bartlett, R. J. (1995). Sixth-order many-body perturbation theory for molecular calculations, Chem. Phys. Lett.85, 264–72.
164. Kucharski, S. A. And Bartlett, R. J. (1998A). Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method, J. Chem. Phys.93, 5243–54.
165. Kucharski, S. A. And Bartlett, R. J. (1998B). Sixth-order energy corrections with converged coupled cluster singles and doubles amplitudes, J. Chem. Phys.93, 5255–64.
166. Kucharski, S. A. And Bartlett, R. J. (1998C). An efficient way to include connected quadruple contributions into the coupled cluster method, J. Chem. Phys.93, 9221–6.
167. Kucharski, S. A. And Bartlett, R. J. (1999). Connected quadruples for the frequencies of O3, J. Chem. Phys.110, 8233–5.
168. Kucharski, S. A., Wloch, M., Musial, M. And Bartlett, R. J. (2001). Coupled-cluster theory for excited states: the full equation-of-motion coupled-cluster single, double and triple excitation method, J. Chem. Phys. 115, 8263–6.
169. Kutzelnigg, W. (1977). Pair correlation theories, in Methods of Electronic Structure Theory, ed. H. F. Schaefer III (Plenum, New York), pp. 129–88.
170. Kutzelnigg, W. (1982). Quantum chemistry in Fock space. I. The universal wave and energy operators, J. Chem. Phys.168, 3081–97.
171. Kutzelnigg, W. (1984). Quantum chemistry in Fock space. Iii. Particle-hole formalism, J. Chem. Phys.83, 822–30.
172. Kutzelnigg, W. (2003). Theory of electron correlation, in Explicitly Correlated Wave Functions in Chemistry and Physics. Theory and Applications, ed. J. Rychlewski (Kluwer, Dordrecht), pp. 3–90.
173. Kutzelnigg, W. And Koch, S. (1983). Quantum chemistry in Fock space. Ii. Effective Hamiltonians in Fock space, J. Chem. Phys.93, 4315–35.
174. Kvasnicka, V. (1974). Construction of model Hamiltonians in framework of Rayleigh-Schräodinger perturbation theory, Czech. J. Phys. B24, 605–15.
175. Kvasnicka, V. (1977A). A diagrammatic construction of formal E-independent model Hamiltonians, Czech. J. Phys. B86, 599–628.
176. Kvasnicka, V. (1977B). Application of diagrammatic quasidegenerate RSPT in quantum molecular physics, Adv. Chem. Phys.89, 345–412.
177. Langhoff, P. W., Epstein, S. T. And Karplus, M. (1972). Aspects of time-dependent perturbation theory, Rev. Mod. Phys.44, 602–44.
178. Langhoff, S. R. And Davidson, E. R. (1974). Configuration interaction calculations on the nitrogen molecule, Int. J. Quantum Chem.8, 61–72.
179. Larsen, H., Hald, K., Olsen, J. And J0rgensen, P. (2001). Triplet excitation energies in full configuration interaction and coupled cluster theory, J. Chem. Phys.115, 3015–20.
180. Lauderdale, W. J., Stanton, J. F., Gauss, J., Watts, J. D. And Bartlett, R. J. (1991). Many-body perturbation theory with a restricted open-shell Hartree-Fock reference, Chem. Phys. Lett.102, 21–8.
181. Lee, T. J. And Rendell, A. P. (1991). Analytic gradients for coupled-cluster energies that include noniterative triple excitations: application to cis-and trans-HONO, J. Chem. Phys.94, 6229–36.
182. Lee, Y. S. And Bartlett, R. J. (1984). A study of Be2 with many-body perturbation theory and a coupled-cluster method including triple excitations, J. Chem. Phys.80, 4371–7.
183. Lee, Y. S., Kucharski, S. A. And Bartlett, R. J. (1984). A coupled cluster approach with triple excitations, J. Chem. Phys. 81, 5906–12. Erratum (1985). J. Chem. Phys.82, 5761.
184. Li, X. And Paldus, J. (1994). Automation of the implementation of spin-adapted open-shell coupled cluster theories relying on the unitary group formalism, J. Chem. Phys.101, 8812–26.
185. Li, X. And Paldus, J. (1997). Unitary group based coupled cluster methods and calculation of molecular properties, in Recent Advances in Coupled-Cluster Methods, ed. R. J. Bartlett (World Scientific, Singapore), pp. 183–219.
186. Li, X. And Paldus, J. (2003A). General-model-space state-universal coupled-cluster theory: connectivity conditions and explicit equations, J. Chem. Phys.119, 5320–33.
187. Li, X. And Paldus, J. (2003B). N-reference, M-state coupled-cluster method: merging the state-universal and reduced multireference coupled-cluster theories, J. Chem. Phys.119, 5334–45.
188. Li, X. And Paldus, J. (2003C). The general-model-space state-universal coupled-cluster method exemplified by the LiH molecule, J. Chem. Phys.119, 5346–57.
189. Li, X. And Paldus, J. (2004). Performance of the general-model-space state-universal coupled-cluster method, J. Chem. Phys.120, 5890–5902.
190. Lindgren, I. (1974). The Rayleigh-Schrodinger perturbation and the linked-diagram theorem for a multiconfigurational model space, J. Phys. B, 84, 2441–70.
191. Lindgren, I. (1978). A coupled-cluster approach to the many-body perturbation theory for open-shell systems, Int. J. Quantum Chem., Quantum Chem. Symp.12, 33–58.
192. Lindgren, I. (1985A). Linked-diagram and coupled-cluster expansions for multi-configurational complete and incomplete model spaces, Phys. Scriptas2, 291–302.
193. Lindgren, I. (1985B). A note on the linked-diagram and coupled-cluster expansions for complete and incomplete model spaces, Phys. Scriptas2, 611.
194. Lindgren, I. (1998). Development of atomic many-body theory, in Many-Body Atomic Physics, eds. J. J. Boyle and M. S. Pindzola (Cambridge University Press, Cambridge), pp. 3–38.
195. Lindgren, I. And Morrison, J. (1986). Atomic Many-Body Theory, second edition (Springer, Berlin).
196. London, F. (1937). Theorie quantique des courants interatomiques dans les combinaison aromatiques, J. Phys. Radium,7, 83, 397–409.
197. Lowdin, P.-O. (1955). Quantum theory of many-particle systems. I. Physical interpretation by means of density matrices, natural spin-orbitals, and convergence problems in the method of configuration interaction, Phys. Rev.93, 1474–89.
198. Lowdin, P.-O. (1959). Correlation problem in many-electron quantum mechanics. I. Review of different approaches and discussion of some current ideas, Adv. Chem. Phys.2, 207–322.
199. Lowdin, P.-O. (1962A). Studies in perturbation theory. Iv. Solution of eigenvalue problem by projection operator formalism, J. Math. Phys. 83, 969–82.
200. Lowdin, P.-O. (1962B). Studies in perturbation theory. V. Some aspects on the exact self-consistent field theory, J. Math. Phys. S, 1171–84.
201. Lowdin, P.-O. (1965). Studies in perturbation theory. X. Lower bounds to energy eigenvalues in perturbation-theory ground state, Phys. Rev. A84, 357–72.
202. Lowdin, P.-O. (1977). Quantum theory as a trace algebra, Int. J. Quantum Chem.12, 1, 197–266.
203. Mahapatra, U. S., Datta, B. And Mukherjee, D. (1998). A state-specific multi-reference coupled cluster formalism with molecular applications, Mol. Phys.94, 157–71.
204. Mahapatra, U. S., Datta, B. And Mukherjee, D. (1999). A size-consistent state-specific multireference coupled cluster theory: formal developments and molecular applications, J. Chem. Phys.110, 6171–88.
205. Malrieu, J. P., Durand, Ph. And Daudey, J. P. (1985). Intermediate Hamiltonian as a new class of effective Hamiltonians, J. Phys. A Math. Gen.18, 809–26.
206. Manne, R. (1977). The linked-diagram expansion of the ground state of a many-electron system: a time-independent derivation, Int. J. Quantum Chem., Quantum Chem. Symp.11, 175–92.
207. March, N. H., Young, W. H. And Sampanthar, S. (1967). The Many-Body Problem in Quantum Mechanics(Cambridge University Press, London).
208. Martin, J. M. L., Francois, J. P. And Gijbels, R. (1990). On size-consistency corrections for limited configuration interaction calculations, Chem. Phys. Lett.86, 346–53.
209. Meissner, L. (1988). Size-consistency corrections for configuration interaction calculations, Chem. Phys. Lett.146, 204–10.
210. Meissner, L. (1998). Fock-space coupled-cluster method in the intermediate Hamiltonian formulation: model with singles and doubles, J. Chem. Phys.108, 9227–35.
211. Meissner, L. And Bartlett, R. J. (1991). Transformation of the Hamiltonian in excitation energy calculations: comparison between Fock-space multireference coupled-cluster and equation-of-motion coupled-cluster methods, J. Chem. Phys.94, 6670–6.
212. Meissner, L. And Malinowski, P. (2000). Intermediate Hamiltonian formulation of the valence-universal coupled-cluster method for atoms, Phys. Rev. A61, 062510–1-14.
213. Meissner, L. And Nooijen, M. (1995). Effective and intermediate Hamiltonians obtained by similarity transformation, J. Chem. Phys.102, 9604–14.
214. Meunier, A., Levy, B. And Berthier, G. (1976). The N2 problem in molecular CI calculations, Int. J. Quantum Chem.10, 1061–70.
215. Meyer, W. (1974). Pno-CI and CEPA studies of electron correlation effects. Ii. Potential curves and dipole moment functions of the OH radical, Theor. Chim. Acta35, 277–92.
216. M0ller, C. (1945). General properties of the characteristic matrix in the theory of elementary particles I, K. Dan. Vidensk. Selsk. Mat.-Fys. Medd.23, No. 1, 1–48.
217. M0ller, C. (1946). General properties of the characteristic matrix in the theory of elementary particles II, K. Dan. Vidensk. Selsk. Mat.-Fys. Medd.22, No. 19, 1–46.
218. M0ller, C. And M. S. Plesset (1934). Note on an approximation treatment for many-electron systems, Phys. Rev.46, 618–22.
219. Monkhorst, H. J. (1977). Calculation of properties with the coupled-cluster method, Int. J. Quantum Chem., Quantum Chem. Symp. 11, 421–32.
220. Mukherjee, D. (1986). The linked-cluster theorem in the open-shell coupled-cluster theory for incomplete model spaces, Chem. Phys. Lett.125, 207–12.
221. Mukhopadhyay Jr, D. And Mukherjee, D. (1989). Size-extensive effective Hamiltonian formalisms using quasi-Hilbert and quasi-Fock space strategies with incomplete model spaces, Chem. Phys. Lett.99, 171–7.
222. Mukhopadhyay Jr, D. And Mukherjee, D. (1991). Molecular applications of size-extensive quasi-Hilbert- and quasi-Fock-space coupled-cluster formalisms using incomplete model spaces, Chem. Phys. Lett.177, 441–6.
223. Musial, M. And Bartlett, R. J. (2003). Equation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT, J. Chem. Phys.119, 1901–8.
224. Musial, M. And Bartlett, R. J. (2004). Fock-space multireference coupled cluster method with full inclusion of connected triples for excitation energies, J. Chem. Phys.121, 1670–5.
225. Musial, M. And Bartlett, R. J. (2005). Critical comparison of various connected quadruple excitation approximations in the coupled-cluster treatment of bond breaking, J. Chem. Phys.122, 2241021–9.
226. Musial, M. And Bartlett, R. J. (2008). Benchmark calculations of the Fockspace coupled cluster single, double, and triple excitation method in the intermediate Hamiltonian formulation for electronic excitation energies, Chem. Phys. Lett.457, 267–70.
227. Musial, M., Kucharski, S. A. And Bartlett, R. J. (2000). Ts operator in coupled-cluster calculations, Chem. Phys. Lett.103, 542–8.
228. Musial, M., Kucharski, S. A. And Bartlett, R. J. (2002A). Formulation and implementation of the full coupled-cluster method through pentuple excitations, J. Chem. Phys.116, 4382–8.
229. Musial, M., Kucharski, S. A. And Bartlett, R. J. (2002B). Diagrammatic structure of the general coupled-cluster equations, Mol. Phys.100, 1867–72.
230. Musial, M., Kucharski, S. A. And Bartlett, R. J. (2003). Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT, J. Chem. Phys.118, 1128–36.
231. Nakatsuji, H. (1979A). Cluster expansion of the wave function. Electron correlation in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories, Chem. Phys. Lett.90, 329–33.
232. Nakatsuji, H. (1979B). Cluster expansion of the wave function. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories, Chem. Phys. Lett.90, 334–42.
233. Nakatsuji, H. And Hirao, K. (1978A). Cluster expansion of the wave function. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory, J. Chem. Phys. 68, 2053–65.
234. Nakatsuji, H. And Hirao, K. (1978B). Cluster expansion of the wave function. Pseudo-orbital theory based on the SAC expansion and its application to the spin density of open-shell systems, J. Chem. Phys. 68, 4279–91.
235. Nakatsuji, H., Ohta, K. And Hirao, K. (1981). Cluster expansion of the wave function. Electron correlation in ground state, valence and Rydberg excited states, ionized states and electron-attached states of formaldehyde by SAC and SAC-CI theories, J. Chem. Phys.89, 2952–8.
236. Neogrady, P., Urban, M. And Hubac, I. (1992). Spin adapted restricted open shell coupled cluster theory. Linear version, J. Chem. Phys. 93, 5074–80.
237. Neogrady, P., Urban, M. And Hubac, I. (1994). Spin adapted restricted Hartree-Fock reference coupled cluster theory for open shell systems, J. Chem. Phys.100, 3706–16.
238. Nesbet, R. K. (1955). Configuration interaction in orbital theories, Proc. R. Soc. (London) A230, 312–21.
239. Nesbet, R. K. (1958). Brueckner’s theory and the method of superposition of configurations, Phys. Rev.109, 1632–8.
240. Noga, J. And Bartlett, R. J. (1987). The full CCSDT model for molecular electronic structure, J. Chem. Phys. 86, 7041–50. Erratum (1988). J. Chem. Phys.89, 3401.
241. Noga, J., Bartlett, R. J. And Urban, M. (1987). Towards a full CCSDT model for electron correlation. Ccsdt-n models, Chem. Phys. Lett. 134, 126–32.
242. Noga, J. And Urban, M. (1988). On expectation value calculations of one-electron properties using the coupled cluster wave function, Theor. Chim. Acta87, 291–306.
243. Nooijen, M. And Bartlett, R. J. (1997A). A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory, J. Chem. Phys.106, 6441–8.
244. Nooijen, M. And Bartlett, R. J. (1997B). Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons, J. Chem. Phys.107, 6812–30.
245. Nooijen, M., Shamasundar, K. R. And Mukherjee, D. (2005). Refelections on size-extensivity, size-consistency and generalized extensivity in many-body theory, Mol. Phys.93, 2277–98.
246. Nooijen, M. And Snijders, J. G. (1992). Coupled cluster approach to the single-particle Green’s function, Int. J. Quantum Chem., Quantum Chem. Symp.26, 55–83.
247. Nooijen, M. And Snijders, J. G. (1993). Coupled cluster Green’s function method: working equations and applications, Int. J. Quantum Chem.88, 15–48.
248. Pal, S., Rittby, M., Bartlett, R. J., Sinha, D. And Mukherjee, D. (1988). Molecular applications of multirefrence coupled-cluster methods using an incomplete model space: direct calculation of excitation energies, J. Chem. Phys.163, 4357–66.
249. Paldus, J. (1977). Correlation problems in atomic and molecular systems. V. Spin-adapted coupled cluster many-electron theory, J. Chem. Phys.67, 303–18.
250. Paldus, J. (1990). Hartree-Fock stability and symmetry breaking, in Self-Consistent Field: Theory and Applications, eds. R. Carbò and Klobukowski (Elsevier, Amsterdam), pp. 1–45.
251. Paldus, J. (2005). The beginnings of coupled-cluster theory: an eyewitness account, in Theory and Applications of Computational Chemistry. The First Forty Years, eds. C. Dykstra, G. Frenking, K. Kim and G. Scuseria (Elsevier, Amsterdam), pp. 115–47.
252. Paldus, J. And Cázek, J. (1974). Green’s function approach to the direct perturbation calculation of the excitation energies of closed shell fermion systems, J. Chem. Phys.60, 149–63.
253. Paldus, J. And Cízek, J. (1975). Time-independent diagrammatic approach to perturbation theory of fermion systems, Adv. Quantum Chem.9, 105–97.
254. Paldus, J., Cázek, J. And Jeziorski, B. (1989). Coupled cluster approach or quadratic configuration interaction?J. Chem. Phys.90, 4356–62.
255. Paldus, J., Cázek, J. And Jeziorski, B. (1990). Coupled cluster approach or quadratic configuration interaction?: Reply to comment by Pople, Head-Gordon and Raghavachari, J. Chem. Phys.9S, 1485–6.
256. Paldus, J., Cázek, J. And Shavitt, I. (1972). Correlation problems in atomic and molecular systems. Iv. Extended coupled-pair many-electron theory and application to the BH3 molecule, Phys. Rev. A5, 50–67.
257. Paldus, J., Li, X. And Petraco, N. D. K. (2004). General-model-space state-universal coupled-cluster method: diagrammatic approach, J. Math. Chem.88, 215–51.
258. Paldus, J., Takahashi, M. And Cho, R. W. H. (1984). Coupled-cluster approach to electron correlation in one dimension: cyclic polyene model in delocalized basis, Phys. Rev. B8, 4267–91.
259. Perera, S. A., Nooijen, N., and Bartlett, R. J. (1996). Electron correlation effects on the theoretical calculation of nuclear magnetic resonance spin-spin coupling constants, J. Chem. Phys.104, 3290–305.
260. Piecuch, P. And Kowalski, K. (2000). In search of the relationship between multiple solutions characterizing coupled-cluster theories, in Computational Chemistry: reviews of Current Trends, Vol. 5, ed. J. Leszczynski (World Scientific Press, Singapore), pp. 1–105.
261. Pluta, T., Sadlej, A. J. And Bartlett, R. J. (1988). Polarizability of OH-, Chem. Phys. Lett.97, 91–6.
262. Pople, J. A., Binkley, J. S. And Seeger, R. (1976). Theoretical models incorporating electron correlation, Int. J. Quantum Chem., Quantum Chem. Symp.10, 1–19.
263. Pople, J. A., Head-Gordon, M. And Raghavachari, K. (1987). Quadratic configuration interaction. A general technique for determining electron correlation energies, J. Chem. Phys.167, 5968–75.
264. Pople, J. A., Head-Gordon, M. And Raghavachari, K. (1989). Quadratic configuration interaction: reply to comment by Paldus, Cázek and Jeziorski, J. Chem. Phys.90, 4635–6.
265. Pople, J. A., Seeger, R. And Krishnan, R. (1977). Variational configuration interaction methods and comparison with perturbation theory, Int. J. Quantum Chem., Quantum Chem. Symp.11, 149–63.
266. Pulay, P. (1969). Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory, Mol. Phys.17, 197–204.
267. Purvis, G. D., III, and Bartlett, R. J. (1982). A full coupled-cluster singles and doubles model: the inclusion of disconnected triples, J. Chem. Phys.76, 1910–8.
268. Purvis, G. D., III, and Bartlett, R. J. Sekino, H. (1988). Multiplicity of many-body wavefunctions using unrestricted Hartree-Fock reference functions, Col. Czech. Chem. Comm.53, 2203–13.
269. Purvis, G. D., III, and Bartlett, R. J. Shepard, R., Brown, F. B. (1983). C2V insertion pathway for beryllium dihydride (BeH2): a test for the coupled-cluster single and double excitation model, Int. J. Quantum Chem.23, 835–45.
270. Raghavachari, K., Head-Gordon, M. And Pople, J. A. (1990). Reply to comment on: coupled cluster approach or quadratic configuration interaction?, J. Chem. Phys.93, 1486–7.
271. Raghavachari, K., Pople, J. A., Replogle, E. S., Head-Gordon, M. And Handy, N. C. (1990). Size-consistent Brueckner theory limited to double and triple substitutions, Chem. Phys. Lett.99, 115–21.
272. Raghavachari, K., Trucks, G. W., Pople, J. A. And Head-Gordon, M. (1989). A fifth-order perturbation comparison of electron correlation theories, Chem. Phys. Lett.98, 479–83.
273. Raimes, S. (1972). Many-Electron Theory(North-Holland, Amsterdam).
274. Rayleigh, J. W., Strutt, Baron (1894). Theory of Sound, second edition, Vol. 1 (Macmillan, London; reprinted, 1945, Dover, New York).
275. Reid, C. E. (1967). Transformation of perturbation series into continued fractions, with application to an anharmonic oscillator, Int. J. Quantum Chem., Quantum Chem. Symp.1, 521–34.
276. Rittby, M. And Bartlett, R. J. (1988). An open-shell spin-restricted coupled cluster method: application to ionization potentials in N2, J. Phys. Chem.92, 3033–6.
277. Rosenberg, B. J., Ermler, W. C. And Shavitt, I. (1976). Ab initioSCF and CI studies of the ground state of the water molecule. Ii. Potential energy and property surfaces, J. Chem. Phys.65, 4072–80.
278. Rosenberg, B. J. And Shavitt, I. (1975). Ab initioSCF and CI studies of the ground state of the water molecule. I. Comparison of CGTO and STO basis sets near the Hartree-Fock limit, J. Chem. Phys.63, 2162–74.
279. Rozyczko, P. B., Perera, S. A., Nooijen, M. And Bartlett, R. J. (1997). Correlated calculations of molecular dynamic polarizabilities, J. Chem. Phys.94, 6736–47.
280. Salter, E. A., Sekino, H. And Bartlett, R. J. (1987). Property evaluation and orbital relaxation in coupled cluster methods, J. Chem. Phys. 91 502–9.
281. Salter, E. A., Trucks, G. W. And Bartlett, R. J. (1989). Analytic energy derivatives in many-body methods. I. First derivatives, J. Chem. Phys.90, 1752–66.
282. Sambe, H. (1973). Steady states and quasienergies of a quantum-mechanical system in an oscillating field, Phys. Rev. A7, 2203–13.
283. Sandars, P. G. H. (1969). A linked diagram treatment of configuration interaction in open-shell atoms, Adv. Chem. Phys.14, 365–419.
284. Sasaki, F. (1977). Effectiveness of configuration interaction calculations for large molecules, Int. J. Quantum Chem., Quantum Chem. Symp.11, 125–30.
285. Scheiner, A. C., Scuseria, G. E., Rice, J. E., Lee, T. J. And Schaefer III, H. F. (1987). Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: theory and application, J. Chem. Phys.87, 5361–73.
286. Schrodinger, E. (1926). Quantisierung als Eigenwertproblem, Ann. Physik80, 437–90.
287. Sekino, H. And Bartlett, R. J. (1984). A linear response, coupled-cluster theory for excitation energy, Int. J. Quantum Chem., Quantum Chem. Symp.18, 255–68.
288. Sekino, H. And Bartlett, R. J. (1986). Nuclear spin-spin coupling constants evaluated using many body methods, J. Chem. Phys.85, 3945–9.
289. Sekino, H. And Bartlett, R. J. (1993). Molecular hyperpolarizabilities, J. Chem. Phys.98, 3022–37.
290. Sekino, H. And Bartlett, R. J. (1999). On the extensivity problem in coupled-cluster property evaluation, Adv. Quantum Chem.35, 14973.
291. Shavitt, I. And Redmon, L. T. (1980). Quasidegenerate perturbation theories. A canonical van Vleck formalism and its relationship to other approaches, J. Chem. Phys.73, 5711–7.
292. Siegbahn, P. E. M. (1978). Multiple substitution effects in configuration interaction calculations, Chem. Phys. Lett.55, 386–94.
293. Sinha, D., Mukhopadhyay, S. And Mukherjee, D. (1986). A note on the direct calculation of excitation energies by quasi-degenerate MBPT and coupled-cluster theory, Chem. Phys. Lett.129, 369–74.
294. Stanton, J. F. (1993). Many-body methods for excited state potential energy surfaces. I. General theory of energy gradients for the equation-of-motion coupled-cluster method, J. Chem. Phys.99, 8840–7.
295. Stanton, J. F. (1994). On the extent of spin contamination in open-shell coupled-cluster wave functions, J. Chem. Phys.101, 371–4.
296. Stanton, J. F. (1997). Why CCSD(T) works: a different perspective, Chem. Phys. Lett.281, 130–4.
297. Stanton, J. F. And Bartlett, R. J. (1993A). The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties, J. Chem. Phys.98, 7029–39.
298. Stanton, J. F. And Bartlett, R. J. (1993B). A coupled-cluster based effective Hamiltonian method for dynamic electric polarizabilities, J. Chem. Phys.99, 5178–83.
299. Stanton, J. F. And Gauss, J. (1994). Analytic energy derivatives for ionized states described by the equation-of-motion coupled cluster method, J. Chem. Phys.101, 8938–44.
300. Stanton, J. F. And Gauss, J. (1995). Many-body methods for excited state potential energy surfaces. Ii. Analytic second derivatives for excited state energies in the equation-of-motion coupled cluster method, J. Chem. Phys.103, 8931–43.
301. Stanton, J. F. And Gauss, J. (1999). A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods, J. Chem. Phys.111, 188–90.
302. Stanton, J. F. And Gauss, J. (2000). Analytic second derivatives in highorder many-body perturbation and coupled-cluster theories: computational considerations and applications, Int. Rev. Phys. Chem.19, 61–95.
303. Stanton, J. F., Gauss, J. And Bartlett, R. J. (1992). On the choice of orbitals for symmetry breaking problems with application to NO3, J. Chem. Phys.9T, 5554–9.
304. Stanton, J. F., Gauss, J., Watts, J. D., Lauderdale, W. J. And Bartlett, R. J. (1992). The ACES II program system, Int. J. Quantum Chem., Quantum Chem. Symp.26, 879–94.
305. Sternheimer, R. M. And Foley, H. M. (1953). Nuclear quadrupole coupling in the Li2 molecule, Phys. Rev.92, 1460–8.
306. Stevens, R. M., Pitzer, R. M. And Lipscomb, W. N. (1963). Perturbed Hartree-Fock calculations. I. Magnetic susceptibility and shielding in the LiH molecule, J. Chem. Phys.38, 550–60.
307. Stolarczyk, L. Z. And Monkhorst, H. J. (1985). Coupled-cluster method in Fock space. I. General formalism, Phys. Rev. A32, 725–42.
308. Swain, S. (1977). Continued fraction solutions in degenerate perturbation theory, J. Phys. A: Math. Gen.10, 155–65.
309. Szabo, A. And Ostlund, N. S. (1982). Modern Quantum Chemistry: introduction to Advanced Electronic Structure Theory(Free Press, New York).
310. Szalay, P. G. And Bartlett, R. J. (1992). Alternative ansätze in coupled-cluster theory. Iv. Comparison for the two-electron problem and the role of the exclusion principle violating (EPV) terms, Int. J. Quantum Chem., Quantum Chem. Symp.26, 85–106.
311. Szalay, P. G. And Bartlett, R. J. (1994). Analytical energy gradients for the two-determinant coupled cluster method with application to singlet excited states of butadiene and ozone, J. Chem. Phys.101, 4936–44.
312. Szalay, P. G. And Gauss, J. (1997). Spin-restricted open-shell coupled-cluster theory, J. Chem. Phys.107, 9028–38.
313. Szalay, P. G. And Gauss, J. (2000). Spin-restricted open-shell coupled-cluster theory for excited states, J. Chem. Phys.112, 4027–36.
314. Szalay, P. G., Nooijen, M. And Bartlett, R. J. (1995). Alternative ansatze in single reference coupled-cluster theory. Iii. A critical analysis of different methods, J. Chem. Phys.93, 281–98.
315. Tam, M. C., Russ, N. J. And Crawford, T. D. (2004). Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane, J. Chem. Phys.121, 3550–7.
316. Thouless, D. J. (1960). Stability conditions and nuclear rotations in the Hartree-Fock theory, Nucl. Phys.21, 225–32.
317. Tobita, M., Perera, S. A., Musial, M., Bartlett, R. J., Nooijen, M. And Lee, J. S. (2003). Critical comparison of single-reference and multireference coupled-cluster methods: geometry, harmonic frequencies, and excitation energies of N2O2, J. Chem. Phys.119, 10713–23.
318. Trucks, G. W., Noga, J. And Bartlett, R. J. (1988). Convergence of the coupled-cluster singles, doubles and triples method, Chem. Phys. Lett.145, 548–54.
319. Urban, M., Neogrády, P. And Hubac, I. (1997). Spin adaptations in the open shell restricted coupled cluster theory with a single determinant restricted Hartree-Fock reference, in Recent Advances in Coupled-Cluster Methods, ed. R. J. Bartlett (World Scientific, Singapore), pp. 275–306.
320. Urban, M., Noga, J., Cole, S. J. And Bartlett, R. J. (1985). Towards a full CCSDT model for electron correlation, J. Chem. Phys. Ss, 4041–6. Erratum (1986). J. Chem. Phys.85, 5383.
321. Van Vleck, J. H. (1929). On a-type doubling and electron spin in the spectra of diatomic molecules, Phys. Rev.166, 467–506.
322. Van Voorhis, T. And Head-Gordon, M. (2000). Benchmark variational coupled-cluster doubles results, J. Chem. Phys.113, 8873–9.
323. Watts, J. D. And Bartlett, R. J. (1990). The coupled-cluster single, double, and triple excitation model for open-shell single-reference functions, J. Chem. Phys.93, 6104–5.
324. Watts, J. D. And Bartlett, R. J. (1994). Coupled-cluster singles, doubles, and triples calculations with Hartree-Fock and Brueckner orbital reference determinants: a comparative study, Int. J. Quantum Chem., Quantum Chem. Symp.28, 195–203.
325. Watts, J. D., Gauss, J. And Bartlett, R. J. (1992). Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T), and QCISD(T), Chem. Phys. Lett.200, 1–7.
326. Watts, J. D., Gauss, J. And Bartlett, R. J. (1993). Coupled-cluster methods with noniterative triple excitations for restricted open-shell HartreeFock and other general single determinant reference functions. Energies and analytical gradients, J. Chem. Phys.98, 8718–33.
327. Watts, J. D., Urban, M. And Bartlett, R. J. (1995). Accurate electrical and spectroscopic properties of X1S+ BeO from coupled-cluster methods, Theor. Chem. Accts.90, 341–55.
328. Wick, G. C. (1950). The evaluation of the collision matrix, Phys. Rev.80, 268–72.
329. Wigner, E. (1935). On a modification of the Rayleigh-Schrodinger perturbation theory, Math. Naturwiss. Anz. Ungar. Akad. Wiss.53, 477–82.
330. Wilson, S. (1979). Diagrammatic perturbation theory: the contribution of triply excited states to correlation energies, J. Phys. B 12, L657–6G. Erratum (1980). J. Phys. B13, 1505.
331. Zivkowic, T. P. (1977). Existence and reality of solutions of the coupled-cluster equations, Int. J. Quantum Chem., Quantum Chem. Symp. 11, 413–20.
332. Zivkowic, T.P and Monkhorst, H.J. (1978). Analytical connection between configuration-interaction and coupled-cluster solutions, J. Math. Phys.19, 1007–22.