State-specific multireference coupled-cluster theory

Wiley Interdisciplinary Reviews: Computational Molecular Science

Volumn 3, Issue 2, 2013, Pages 176-197

  Köhn, Andreas ^a   Hanauer, Matthias ^a   Mück, Leonie Anna ^a   Jagau, Thomas Christian ^a   Gauss, Jürgen ^a  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BRILLOUIN-WIGNER COUPLED-CLUSTER; CANONICAL TRANSFORMATION; CHEMICAL PROBLEMS; COMPLETE ACTIVE SPACE; COUPLED CLUSTERS; COUPLED-CLUSTER THEORY; GENERAL APPROACH; MULTI REFERENCE; NUMERICAL PROBLEMS; NUMERICAL RESULTS; SINGLE STATE; STATE-OF-THE-ART METHODS; STATE-SPECIFIC APPROACHES;

PROBLEM SOLVING;

NUMERICAL METHODS;

EID: 84873701651     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.1120     Document Type: Review

References (154)

1. Bartlett RJ. Coupled-cluster theory and its equation-of-motion extensions. WIREs Comput Mol Sci 2012, 2:126-138.
2. Crawford TD, Schaefer HF III. An introduction to coupled cluster theory for computational chemists. In: Reviews in Computational Chemistry. Vol. 14. New York: Wiley-VCH; 2000, 33-135.
3. Čižek J. 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 1966, 45:4256-4266.
4. Lyakh DL, Musiał M, Lotrich VF, Bartlett RJ. Multireference nature of chemistry: the coupled-cluster view. Chem Rev 2012, 112:182-243.
5. Hubać I, Neogrády P. Size-consistent Brillouin-Wigner perturbation theory with an exponentially parametrized wave function: Brillouin-Wigner coupled-cluster theory. Phys Rev A 1994, 50:4558-4564.
6. Purvis GD III, Bartlett RJ. A full coupled-cluster singles and doubles model: the inclusion of disconnected triples. J Chem Phys 1982, 76:1910-1918.
7. Raghavachari K, Trucks GW, Pople JA, Head-Gordon M. A 5th-order perturbation comparison of electron correlation theories. Chem Phys Lett 1989, 157:479-483.
8. Watts JD, Gauss J, Bartlett RJ. Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions. Energies and analytical gradients. J Chem Phys 1993, 98:8718-8734.
9. Harding ME, Vázquez J, Gauss J, Stanton JF, Kállay M. Towards highly accurate ab initio thermochemistry of larger systems: benzene. J Chem Phys 2011, 135:044513.
10. Lawley KP, Shepard R. The multiconfiguration self-consistent field method. Adv Chem Phys 2007, 69:63-200.
11. Siegbahn P, Heiberg A, Roos B, Levy B. A comparison of the super-CI and the newton-raphson scheme in the complete active space SCF method. Phys Scr 1980, 21:323-327.
12. Olsen J, Roos BO, Jørgensen P, Jensen HJA. Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces. J Chem Phys 1988, 89:2185-2192.
13. Meissner L, Kucharski SA, Bartlett RJ. A multireference coupled-cluster method for special classes of incomplete model spaces. J Chem Phys 1989, 91:6187-6194.
14. Mukhopadhyay D, Mukherjee D. Size-extensive effective Hamiltonian formalisms using quasi-Hilbert and quasi-Fock space strategies with incomplete model spaces. Chem Phys Lett 1989, 163:171-177.
15. Primas H. Separability in many-electron systems. In: Sinanoǧlu O, ed. Modern quantum chemistry, Istanbul lectures, Part II. New York: Academic Press; 1965, 45-74.
16. 3 and LiH. Theor Chim Acta 1974, 35:59-68.
17. Bartlett RJ, Purvis GD. Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem. Int J Quantum Chem 1978, 14:561-581.
18. Goldstone J. Derivation of the Brueckner many-body theory. Proc Roy Soc (Lond) A 1957, 239:267-279.
19. Nooijen M, Shamasundar KR, Mukherjee D. Reflections on size-extensivity, size-consistency and generalized extensivity in many-body theory. Mol Phys 2005, 103:2277-2298.
20. 2. J Chem Phys 2008, 128:154118.
21. Kong L. Connection between a few Jeziorski-Monkhorst ansatz-based methods. Int J Quantum Chem 2009, 109:441-447.
22. Gdanitz RJ, Ahlrichs R. The averaged coupled-pair functional (ACPF): a size-extensive modification of MRCI(SD). Chem Phys Lett 1988, 143:413-420.
23. Szalay PG, Bartlett RJ. Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI. Chem Phys Lett 1993, 214:481-488.
24. Kállay M, Szalay PG, Surján PR. A general state-selective multireference coupled-cluster algorithm. J Chem Phys 2002, 117:980-991.
25. Jeziorski B, Monkhorst HJ. Coupled-cluster method for multideterminantal states. Phys Rev A 1981, 24:1668-1681.
26. Kucharski SA, Bartlett RJ. Hilbert-space multireference coupled-cluster methods. 1. The single and double excitation model. J Chem Phys 1991, 95:8227-8238.
27. Mukherjee D, Moitra RK, Mukhopadhyay A. Correlation problem in open-shell atoms and molecules. A non-perturbative linked cluster formulation. Mol Phys 1975, 30:1861-1888.
28. Banerjee A, Simons J. The coupled-cluster method with a multiconfiguration reference state. Int J Quantum Chem 1981, 19:207-216.
29. Werner HJ, Knowles PJ. An efficient internally contracted multiconfiguration reference configuration-interaction method. J Chem Phys 1988, 89:5803-5814.
30. Mahapatra US, Datta B, Bandyopadhyay B, Mukherjee D. State-specific multi-reference coupled cluster formulations: two paradigms. Adv Quant Chem 1998, 30:163-193.
31. Haque MA, Mukherjee D. Application of cluster expansion techniques to open shells: calculation of difference energies. J Chem Phys 1984, 80:5058-5070.
32. Lindgren I. A coupled-cluster approach to the many-body perturbation theory for open-shell systems. Int J Quantum Chem 1978, S12:33-58.
33. Kaldor U. Direct calculation of excitation energies by the coupled-cluster method: Mg and Ar atoms. Int J Quantum Chem 1986, 30:445-453.
34. Stolarczyk LZ, Monkhorst HJ. Coupled-cluster method in Fock space. I. General formalism. Phys Rev A 1985, 32:725-742.
35. Stolarczyk LZ, Monkhorst HJ. Quasiparticle Fock-space coupled-cluster theory. Mol Phys 2010, 108:3067-3089.
36. Musiał M. Multireference fock space coupled cluster method in the effective and intermediate hamiltonian formulation for the (2, 0) sector. J Chem Phys 2012, 136:134111.
37. Meissner L. On multiple solutions of the Fock-space coupled-cluster method. Chem Phys Lett 1996, 255:244-250.
38. Meissner L. Fock-space coupled-cluster method in the intermediate Hamiltonian formulation: model with singles and doubles. J Chem Phys 1998, 108:9227-9235.
39. Oliphant N, Adamowicz L. Multireference coupled-cluster method using a single-reference formalism. J Chem Phys 1991, 94:1229-1236.
40. Oliphant N, Adamowicz L. The implementation of the multireference coupled-cluster method based on the single-reference formalism. J Chem Phys 1992, 96:3739-3744.
41. Piecuch P, Oliphant N, Adamowicz L. A state-selective multireference coupled-cluster theory employing the single-reference formalism. J Chem Phys 1993, 99:1875-1900.
42. Adamowicz L, Malrieu J, Ivanov V. New approach to the state-specific multireference coupled-cluster formalism. J Chem Phys 2000, 112:10075-10085.
43. Ivanov VV, Lyakh DI, Adamowicz L. State-specific multireference coupled-cluster theory of molecular electronic excited states. Annu Rep Prog Chem C: Phys Chem 2011, 107:169.
44. Ivanov VV, Lyakh DI, Adamowicz L. Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives. Phys Chem Chem Phys 2009, 11:2355-2370.
45. Kállay M, Surján PR. Higher excitations in coupled-cluster theory. J Chem Phys 2001, 115:2945.
46. Olsen J. The initial implementation and applications of a general active space coupled cluster method. J Chem Phys 2000, 113:7140-7148.
47. Hirata S. Tensor contraction engine: abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories. J Phys Chem A 2003, 107:9887-9897.
48. Lyakh DI, Ivanov VV, Adamowicz L. Automated generation of coupled-cluster diagrams: implementation in the multireference state-specific coupled-cluster approach with the complete-active-space reference. J Chem Phys 2005, 122:024108.
49. Hanrath M. An exponential multireference wave-function ansatz. J Chem Phys 2005, 123:084102.
50. Lyakh DI, Ivanov VV, Adamowicz L. A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states. J Chem Phys 2008, 128:074101.
51. 2 molecule. Chem Phys Lett 2001, 344:578-586.
52. Piecuch P, Kucharski SA, Bartlett RJ. Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches. J Chem Phys 1999, 110:6103-6122.
53. Li X, Paldus J. Reduced multireference CCSD method: an effective approach to quasidegenerate states. J Chem Phys 1997, 107:6257-6269.
54. Li X, Paldus J. Reduced multireference coupled cluster method with singles and doubles: perturbative corrections for triples. J Chem Phys 2006, 124:174101.
55. Kinoshita T, Hino O, Bartlett RJ. Coupled-cluster method tailored by configuration interaction. J Chem Phys 2005, 123:074106.
56. Hino O, Kinoshita T, Chan GK-L, Bartlett RJ. Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone. J Chem Phys 2006, 124:114311.
57. Lyakh DI, Lotrich VF, Bartlett RJ. The 'tailored' CCSD(T) description of the automerization of cyclobutadiene. Chem Phys Lett 2011, 501:166-171.
58. Kowalski K, Piecuch P. The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches. J Chem Phys 2000, 113:18-35.
59. 2 triple bond. J Chem Phys 2000, 113:18-35.
60. Kowalski K, Piecuch P. Extensive generalization of renormalized coupled-cluster methods. J Chem Phys 2005, 122:074107.
61. Sekino H, Bartlett RJ. A linear response, coupled-cluster theory for excitation energy. Int J Quantum Chem 1984, S18:255-265.
62. 2 molecule. J Chem Phys 2001, 115:671.
63. Krylov AI. Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model. Chem Phys Lett 2001, 338:375-384.
64. Krylov AI, Sherrill CD. Perturbative corrections to the equation-of-motion spin-flip self-consistent field model: application to bond-breaking and equilibrium properties of diradicals. J Chem Phys 2002, 116:3194-3203.
65. Musiał M, Perera A, Bartlett RJ. Multireference coupled-cluster theory: the easy way. J Chem Phys 2011, 134:114108.
66. Nooijen M, Lotrich V. Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states. J Mol Struct THEOCHEM 2001, 547:253-267.
67. Kong L, Shamasundar KR, Demel O, Nooijen M. State specific equation of motion coupled cluster method in general active space. J Chem Phys 2009, 130:114101.
68. Datta D, Kong L, Nooijen M. A state-specific partially internally contracted multireference coupled cluster approach. J Chem Phys 2011, 134:214116.
69. Mášik J. Hubač I. Multireference Brillouin-Wigner coupled-cluster theory. Single-root approach. Adv Quantum Chem 1999, 31:75-104.
70. Pittner J, Nachtigall P, Čársky P, Mášik J. Hubač I, Assessment of the single-root multireference Brillouin-Wigner coupled-cluster method: test calculations on CH, SiH, and twisted ethylene. J Chem Phys 1999, 110:10275-10282.
71. Mahapatra US, Datta B, Mukherjee D. A size-consistent state-specific multireference coupled cluster theory: formal developments and molecular applications. J Chem Phys 1999, 110:6171-6185.
72. Evangelista FA, Allen WD, Schaefer HF III. High-order excitations in state-universal and state-specific multireference coupled cluster theories: model systems. J Chem Phys 2006, 125:154113.
73. Mahapatra US, Chattopadhyay S. Potential energy surface studies via a single root multireference coupled cluster theory. J Chem Phys 2010, 133:074102.
74. Li X, Paldus J. General-model-space state-universal coupled-cluster theory: connectivity conditions and explicit equations. J Chem Phys 2003, 119:5320-5333.
75. Eliav E, Borschevsky A, Shamasundar KR, Pal S, Kaldor U. Intermediate Hamiltonian Hilbert space coupled cluster method: theory and pilot application. Int J Quantum Chem 2009, 109:2909-2915.
76. Piecuch P, Kowalski K. The state-universal multi-reference coupled-cluster theory: an overview of some recent advances. Int J Mol Sci 2002, 3:676-709.
77. Pittner J, Šmydke J. Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method. J Chem Phys 2007, 127:114103.
78. Demel O, Pittner J. Multireference Brillouin-Wigner coupled cluster method with singles, doubles, and triples: efficient implementation and comparison with approximate approaches. J Chem Phys 2008, 128:104108.
79. Brabec J, Krishnamoorthy S, van Dam HJ, Kowalski K, Pittner J. Massively parallel implementation of the multireference Brillouin-Wigner CCSD method. Chem Phys Lett 2011, 514:347-351.
80. Kedžuch S, Demel O, Pittner J, Ten-no S, Noga J. Multireference F12 coupled cluster theory: the Brillouin-Wigner approach with single and double excitations. Chem Phys Lett 2011, 511:418-423.
81. Evangelista FA, Allen WD, Schaefer HF III. Coupling term derivation and general implementation of state-specific multireference coupled cluster theories. J Chem Phys 2007, 127:024102.
82. Prochnow E, Evangelista FA, Schaefer III HF, Allen WD, Gauss J. Analytic gradients for the state-specific multiference coupled cluster singles and doubles model. J Chem Phys 2009, 131:064109.
83. Jagau T-C, Prochnow E, Evangelista FA, Gauss J. Analytic gradients for Mukherjee's multireference coupled-cluster method using two-configurational self-consistent-field orbitals. J Chem Phys 2010, 132:144110.
84. Evangelista FA, Simmonett AC, Allen WD, Schaefer III HF, Gauss J. Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems. J Chem Phys 2008, 128:124104.
85. Bhaskaran-Nair K, Demel O, Pittner J. Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations. J Chem Phys 2008, 129:184105.
86. Evangelista FA, Prochnow E, Gauss J, Schaefer III HF. Perturbative triples corrections in state-specific multireference coupled cluster theory. J Chem Phys 2010, 132:074107.
87. Bhaskaran-Nair K, Demel O, Šmydke J, Pittner J. Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation. J Chem Phys 2011, 134:154106.
88. Kowalski K. A universal state-selective approach to multireference coupled-cluster non-iterative corrections. J Chem Phys 2011, 134:194107.
89. Brabec J, van Dam HJJ, Pittner J, Kowalski K. Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations. J Chem Phys 2012, 136:124102.
90. Prochnow E, Harding ME, Gauss J. Parallel calculation of CCSDT and Mk-MRCCSDT energies. J Chem Theory Comput 2010, 6:2339-2347.
91. Brabec J, Pittner J, van Dam HJJ, Apra E, Kowalski K. Parallel implementation of multireference coupled-cluster theories based on the reference-level parallelism. J Chem Theory Comput 2012, 8:487-497.
92. Das S, Mukherjee D, Kállay M. Full implementation and benchmark studies of Mukherjee's state-specific multireference coupled-cluster ansatz. J Chem Phys 2010, 132:074103.
93. Das S, Kállay M, Mukherjee D. Inclusion of selected higher excitations involving active orbitals in the state-specific multireference coupled-cluster theory. J Chem Phys 2010, 133:234110.
94. Datta D, Mukherjee D. An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: formal development and pilot applications. J Chem Phys 2009, 131:044124.
95. Datta D, Mukherjee D. The spin-free analogue of Mukherjee's state-specific multireference coupled cluster theory. J Chem Phys 2011, 134:054122.
96. Das S, Pathak S, Datta D, Mukherjee D. Inactive excitations in Mukherjee's state-specific multireference coupled cluster theory treated with internal contraction: development and applications. J Chem Phys 2012, 136:164104.
97. Demel O, Kedžuch S, Švaňa M, Ten-no S, Pittner J, Noga J. An explicitly correlated mukherjee's state specific coupled cluster method: development and pilot applications. Phys Chem Chem Phys 2012, 14:4753-4762.
98. Haunschild R, Mao S, Mukherjee D, Klopper W. A universal explicit electron correlation correction applied to Mukherjee's multi-reference perturbation theory. Chem Phys Lett 2012, 531:247-251.
99. Mahapatra US, Chattopadhyay S. Evaluation of the performance of single root multireference coupled cluster method for ground and excited states, and its application to geometry optimization. J Chem Phys 2011, 134:044113.
100. 2 including ground and excited states: spin projections and wavefunction overlaps. Theor Chem Acc 2008, 122:197-206.
101. Hanrath M. On the concepts of connectivity, separability, and consistency: an illustration by partitioned diagrams and numerical probing. Chem Phys 2009, 356:31-38.
102. Evangelista FA, Gauss J. Insights into the orbital invariance problem in state-specific multireference coupled cluster theory. J Chem Phys 2010, 133:044101.
103. Kong L. Orbital invariance issue in multireference methods. Int J Quantum Chem 2010, 110:2603-2613.
104. Das S, Kállay M, Mukherjee D. Superior performance of Mukherjee's state-specific multi-reference coupled-cluster theory at the singles and doubles truncation scheme with localized active orbitals. Chem Phys 2012, 392:83-89.
105. Taube AG, Bartlett RJ. Rethinking linearized coupled-cluster theory. J Chem Phys 2009, 130:144112.
106. Evangelista FA, Gauss J. An orbital-invariant internally contracted multireference coupled cluster approach. J Chem Phys 2011, 134:114102.
107. Hanauer M, Köhn A. Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly. J Chem Phys 2011, 134:204111.
108. Yanai T, Kurashige Y, Neuscamman E, Chan GK-L. Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition. Phys Chem Chem Phys 2012, 14:7809-7820.
109. Laidig WD, Bartlett RJ. A multi-reference coupled-cluster method for molecular applications. Chem Phys Lett 1984, 104:424-430.
110. 2 potential-energy surfaces using multireference coupled cluster theory. J Chem Phys 1987, 86:887-907.
111. Szalay PG. Towards state-specific formulation of multireference coupled-cluster theory: coupled electron pair approximations (CEPA) leading to multireference configuration interaction (MR-CI) type equations. In: Bartlett RJ, ed. Recent Advances in Coupled-Cluster Methods. London: World Scientific; 1997, 81-123.
112. Hanauer M, Köhn A. Perturbative treatment of triple excitations in internally contracted multi-reference coupled cluster theory. J Chem Phys 2012, 136:204107.
113. Kutzelnigg W, Mukherjee D. Normal order and extended Wick theorem for a multiconfiguration reference wave function. J Chem Phys 1997, 107:432-449.
114. Mukherjee D. A coupled cluster approach to the electron correlation problem using a correlated reference state. In: Schachinger E, Mitter H, Sormann H, eds. Recent Progress in Many-Body Theories. Vol. 4. New York: Plenum Press; 1995, 127-133.
115. Hanauer M, Köhn A. Meaning and magnitude of the reduced density matrix cumulants. Chem Phys 2012, 401:50-61.
116. Colmenero F, Valdemoro C. Self-consistent approximate solution of the 2nd-order contracted Schrödinger-equation. Int J Quantum Chem 1994, 51:369-388.
117. Yanai T, Chan GK-L. Canonical transformation theory for multireference problems. J Chem Phys 2006, 124:194106.
118. Yanai T, Chan GK-L. Canonical transformation theory from extended normal ordering. J Chem Phys 2007, 127:104107.
119. Neuscamman E, Yanai T, Chan GK-L. A review of canonical transformation theory. Int Rev Phys Chem 2010, 29:231-271.
120. Hoffmann MR, Simons J. A unitary multiconfigurational coupled-cluster method - Theory and applications. J Chem Phys 1988, 88:993-1002.
121. White S. Numerical canonical transformation approach to quantum many-body problems. J Chem Phys 2002, 117:7472-7482.
122. Evangelista FA, Gauss J. On the approximation of the similarity-transformed Hamiltonian in single-reference and multireference coupled cluster theory. Chem Phys 2012, 401:27-35.
123. Chan GK-L, Head-Gordon M. Highly correlated calculations with a polynomial cost algorithm: a study of the density matrix renormalization group. J Chem Phys 2002, 116:4462-4476.
124. Angeli C, Cimiraglia R, Evangelisti S, Leininger T, Malrieu J. Introduction of n-electron valence states for multireference perturbation theory. J Chem Phys 2001, 114:10252-10264.
125. Neuscamman E, Yanai T, Chan GK-L. Strongly contracted canonical transformation theory. J Chem Phys 2010, 132:024106.
126. Yanai T, Kurashige Y, Neuscamman E, Chan GK-L. Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory. J Chem Phys 2010, 132:024105.
127. Yanai T, Shiozaki T. Canonical transcorrelated theory with projected Slater-type geminals. J Chem Phys 2012, 136:084107.
128. Li S. Block-correlated coupled cluster theory: the general formulation and its application to the antiferromagnetic Heisenberg model. J Chem Phys 2004, 120:5017.
129. Fang T, Shen J, Li S. Block correlated coupled cluster theory with a complete active-space self-consistent-field reference function: the general formalism and applications. In: Leszcynski J, Čársky P, Paldus J, Pittner J, eds. Recent Progress in Coupled Cluster Methods. London: Springer; 2010, 145-174.
130. Engels-Putzka A, Hanrath M. Multi-reference coupled-cluster study of the potential energy surface of the hydrogen fluoride dissociation including excited states. J Mol Struct THEOCHEM 2009, 902:59-65.
131. 2: a test problem for the coupled-cluster single and double excitation model. Int J Quantum Chem 1983, 23:835-845.
132. Szalay PG, Bartlett RJ. Approximately extensive modifications of the multireference configuration interaction method: a theoretical and practical analysis. J Chem Phys 1995, 103:3600-3612.
133. Winkler M, Sander W. Matrix isolation and electronic structure of di- and tridehydrobenzenes. Aust J Chem 2010, 63:1013-1047.
134. Evangelista FA, Hanauer M, Köhn A, Gauss J. A sequential transformation approach to the internally contracted multireference coupled cluster method. J Chem Phys 2012, 136:204108.
135. Li X, Paldus J. Electronic structure of organic diradicals: evaluation of the performance of coupled-cluster methods. J Chem Phys 2008, 129:174101.
136. 1 states of o-, m-, and p-benzyne studied using multiconfiguration second-order perturbation theory. Chem Phys Lett 2007, 450:12-18.
137. Andersson K, Malmqvist P-Å, Roos BO, Sadlej A, Wolinski K. Second-order perturbation theory with a CASSCF reference function. J Phys Chem 1990, 94:5483-5488.
138. Lindh R, Bernhardsson A, Schütz M. Benzyne thermochemistry: a benchmark ab initio study. J Phys Chem A 1999, 103:9913-9920.
139. Wang EB, Parish CA, Lischka H. An extended multireference study of the electronic states of para-benzyne. J Chem Phys 2008, 129:044306.
140. Wenthold PG, Squires RR, Lineberger WC. Ultraviolet photoelectron spectroscopy of the o-, m-, and p-benzyne negative ions. Electron affinities and singlet-triplet splittings for o-, m-, and p-benzyne. J Am Chem Soc 1998, 120:5279-5290.
141. Saito T, Nishihara S, Yamanaka S, Kitagawa Y, Kawakami T, Yamada S, Isobe H, Okumura M, Yamaguchi K. Singlet-triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results. Theor Chem Acc 2011, 130:739-748.
142. Šimsa D, Demel O, Bhaskaran-Nair K, Hubač I, Mach P, Pittner J. Multireference coupled cluster study of the oxyallyl diradical. Chem Phys 2012, 401:203-207.
143. Ogihara Y, Yamamoto T, Kato S. Multireference coupled-cluster calculation of the dissociation energy profile of triplet ketene. Chem Phys Lett 2011, 511:28-32.
144. Jagau T-C, Gauss J. Ground and excited state geometries via Mukherjee's multireference coupled-cluster method. Chem Phys 2012, 401:73-87.
145. Schreiner PR, Reisenauer HP, Ley D, Gerbig D, Wu C-H, Allen WD. Methylhydroxycarbene: tunneling control of a chemical reaction. Science 2011, 332:1300-1303.
146. 2 models with state-specific equation of motion coupled cluster method. Int J Quantum Chem 2008, 108:2097-2107.
147. + (M = Sc to Cu) compounds. J Chem Phys 2007, 126:234303.
148. Saito T, Yasuda N, Nishihara S, Yamanaka S, Kitagawa Y, Kawakami T, Okumura M, Yamaguchi K. Broken-symmetry natural orbital (BSNO)Mk-MRCC study on the exchange coupling in the binuclear copper(II) compounds. Chem Phys Lett 2011, 505:11-15.
149. Köhn A, Tajti A. Can coupled-cluster theory treat conical intersections? J Chem Phys 2007, 127:044105.
150. Janssen CL, Schaefer III HF. The automated solution of second quantization equations with applications to the coupled cluster approach. Theor Chem Acc 1991, 79:1-42.
151. Li X, Paldus J. Automation of the implementation of spin-adapted open-shell coupled-cluster theories relying on the unitary-group formalism. J Chem Phys 1994, 101:8812-8826.
152. Szalay PG, Gauss J. Spin-restricted open-shell coupled-cluster theory. J Chem Phys 1997, 107:9028-9038.
153. Heckert M, Heun O, Gauss J, Szalay PG. Towards a spin-adapted coupled-cluster theory for high-spin open-shell states. J Chem Phys 2006, 124:124105.
154. Datta D, Mukherjee D. A compact spin-free combinatoric open-shell coupled cluster theory applied to single-reference doublets. Int J Quantum Chem 2008, 108:2211-2222.