Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

Literature Cited

1. Helgaker T, Jørgensen P, Olsen J. 1.  2000. Molecular Electronic Structure Theory New York: Wiley & Sons [Google Scholar]
2. Cramer CJ. 2.  2002. Essentials of Computational Chemistry: Theories and Models New York: Wiley & Sons [Google Scholar]
3. Hirao K. 3. ed. 1999. Recent Advances in Multi-Reference Methods Singapore: World Sci. [Google Scholar]
4. Roos BO, Taylor PR, Siegbahn PEM. 4.  1980. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach. Chem. Phys. 48:157–73 [Google Scholar]
5. Ruedenberg K, Schmidt MW, Gilbert MM, Elbert ST. 5.  1982. Are atoms intrinsic to molecular wavefunction? I. The FORS model. Chem. Phys. 71:41–49 [Google Scholar]
6. Rowe DJ. 6.  1968. Equations-of-motion method and the extended shell model. Rev. Mod. Phys. 40:153–66 [Google Scholar]
7. Emrich K. 7.  1981. An extension of the coupled-cluster formalism to excited states (I). Nucl. Phys. A 351:379–96 [Google Scholar]
8. Geertsen J, Rittby M, Bartlett RJ. 8.  1989. The equation-of-motion coupled-cluster method: excitation energies of Be and CO. Chem. Phys. Lett. 164:57–62 [Google Scholar]
9. Stanton JF, Bartlett RJ. 9.  1993. 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 [Google Scholar]
10. Levchenko SV, Krylov AI. 10.  2004. Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: theory and application to cyclobutadiene. J. Chem. Phys. 120:175–85 [Google Scholar]
11. Sinha D, Mukhopadhyay D, Mukherjee D. 11.  1986. A note on the direct calculation of excitation energies by quasi-degenerate MBPT and coupled-cluster theory. Chem. Phys. Lett. 129:369–74 [Google Scholar]
12. Pal S, Rittby M, Bartlett RJ, Sinha D, Mukherjee D. 12.  1987. Multireference coupled-cluster methods using an incomplete model space: application to ionization potentials and excitation energies of formaldehyde. Chem. Phys. Lett. 137:273–78 [Google Scholar]
13. Stanton JF, Gauss J. 13.  1994. Analytic energy derivatives for ionized states described by the equation-of-motion coupled cluster method. J. Chem. Phys. 101:8938–44 [Google Scholar]
14. Nooijen M, Bartlett RJ. 14.  1995. Equation of motion coupled cluster method for electron attachment. J. Chem. Phys. 102:3629–47 [Google Scholar]
15. Mukherjee D, Pal S. 15.  1989. Use of cluster expansion methods in the open-shell correlation problem. Adv. Q. Chem. 20:291–373Reviews different MR-CC approaches including Fock-space methods and EOM. [Google Scholar]
16. Bartlett RJ, Stanton JF. 16.  1994. Applications of post-Hartree-Fock methods: a tutorial. Rev. Comp. Chem. 5:65–169 [Google Scholar]
17. Bartlett RJ. 17.  2002. To multireference or not to multireference: That is the question?. Int. J. Mol. Sci. 3:579–603Discusses a relation between MR-CC, Fock space, and EOM methods. [Google Scholar]
18. Stanton JF, Gauss J. 18.  2003. A discussion on some problems associated with the quantum mechanical treatment of open-shell molecules. Adv. Chem. Phys. 125:101–46Discusses in detail vibronic interactions and spin adaptation of EOM-CC. [Google Scholar]
19. Krylov AI. 19.  2006. The spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals. Acc. Chem. Res. 39:83–91 [Google Scholar]
20. Christiansen O. 20.  2006. Coupled cluster theory with emphasis on selected new developments. Theor. Chim. Acta 116:106–23 [Google Scholar]
21. Monkhorst HJ. 21.  1977. Calculation of properties with the coupled-cluster method. Int. J. Quant. Chem. Symp. 11:421–32 [Google Scholar]
22. Sekino H, Bartlett RJ. 22.  1984. A linear response, coupled-cluster theory for excitation energy. Int. J. Quant. Chem. Symp. 18:255–65 [Google Scholar]
23. Koch H, Jensen HJAa, Jørgensen P, Helgaker T. 23.  1990. Excitation energies from the coupled clusters singles and doubles linear response functions (CCSDLR): applications to Be, CH⁺, CO, and H₂O. J. Chem. Phys. 93:3345–50 [Google Scholar]
24. Head-Gordon M, Lee TJ. 24.  1997. Single reference coupled cluster and perturbation theories of electronic excitation energies. In Modern Ideas in Coupled Cluster Theoryed. RJ Bartlett pp. 221–53 Singapore: World Sci. [Google Scholar]
25. Nakatsuji H, Hirao K. 25.  1978. Cluster expansion of the wavefunction: symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory. J. Chem. Phys. 68:2053–65 [Google Scholar]
26. Nakatsuji H. 26.  1991. Description of two- and many-electron processes by the SAC-CI method. Chem. Phys. Lett. 177:331–37 [Google Scholar]
27. Jeziorski B, Monkhorst HJ. 27.  1981. Coupled-cluster method for multideterminantal reference states. Phys. Rev. A 24:1668–81 [Google Scholar]
28. Jeziorski B, Paldus J. 28.  1989. Valence-universal exponential ansatz and the cluster structure of multireference configuration interaction wave function. J. Chem. Phys. 90:2714–31 [Google Scholar]
29. Evangelista FA, Allen WD, Schaefer HF. 29.  2006. High-order excitations in state-universal and state-specific multireference coupled cluster theories: model systems. J. Chem. Phys. 125:154113Provides an overview of different MR-CC approaches and gives numerical examples. [Google Scholar]
30. Olsen J. 30.  2000. The initial implementation and applications of a general active space coupled cluster method. J. Chem. Phys. 113:7140–48 [Google Scholar]
31. Meissner L, Bartlett RJ. 31.  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. 94:6670–76 [Google Scholar]
32. Nooijen M, Shamasundar KR, Mukherjee D. 32.  2005. Reflections on size extensivity, size consistency, and generalized extensivity in many-body theory. Mol. Phys. 103:2277–98 [Google Scholar]
33. Stanton JF. 33.  1994. Separability properties of reduced and effective density matrices in the equation-of-motion coupled cluster method. J. Chem. Phys. 101:8928–37 [Google Scholar]
34. Koch H, Kobayashi R, de Merás AS, Jørgensen P. 34.  1994. Calculation of size-extensive transition moments from coupled cluster singles and doubles linear response function. J. Chem. Phys. 100:4393–400 [Google Scholar]
35. Cizek J. 35.  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 [Google Scholar]
36. Purvis GD, Bartlett RJ. 36.  1982. A full coupled-cluster singles and doubles model: the inclusion of disconnected triples. J. Chem. Phys. 76:1910–18 [Google Scholar]
37. Kucharski SA, Włoch M, Musiał M, Bartlett RJ. 37.  2001. Coupled-cluster theory for excited electronic states: the full equation-of-motion coupled-cluster single, double, and triple excitation method. J. Chem. Phys. 115:8263–66 [Google Scholar]
38. Hirata S, Nooijen M, Bartlett RJ. 38.  2000. High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states. Chem. Phys. Lett. 326:255–62 [Google Scholar]
39. Slipchenko LV, Krylov AI. 39.  2005. Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations. J. Chem. Phys. 123:84107 [Google Scholar]
40. Wladyslawski M, Nooijen M. 40.  2002. The photoelectron spectrum of the NO₃ radical revisited: a theoretical investigation of potential energy surfaces and conical intersections. ACS Symp. Ser. 828:65–92 [Google Scholar]
41. Sattelmeyer KW, Schaefer HF, Stanton JF. 41.  2003. Use of 2h and 3h-p like coupled-cluster Tamm-Dancoff approaches for the equilibrium properties of ozone. Chem. Phys. Lett. 378:42–46 [Google Scholar]
42. Krylov AI. 42.  2001. Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model. Chem. Phys. Lett. 338:375–84 [Google Scholar]
43. Larsen H, Hald K, Olsen J, Jørgensen P. 43.  2001. Triplet excitation energies in full configuration interaction and coupled-cluster theory. J. Chem. Phys. 115:3015–20 [Google Scholar]
44. Fedorov I, Koziol L, Li G, Parr JA, Krylov AI, Reisler H. 44.  2007. Theoretical and experimental investigations of electronic Rydberg states of diazomethane: assignments and state interactions. J. Phys. Chem. A 111:4557–66 [Google Scholar]
45. Levchenko SV, Krylov AI. 45.  2001. Electronic structure of halogen-substituted methyl radicals: excited states of CH₂Cl and CH₂F. J. Chem. Phys. 115:7485–94 [Google Scholar]
46. Levchenko SV, Demyanenko AV, Dribinski V, Potter AB, Krylov AI, Reisler H. 46.  2003. Rydberg-valence interactions in CH₂Cl → CH₂ + Cl photodissociation: dependence of absorption probability on ground state vibrational excitation. J. Chem. Phys. 118:9233–40 [Google Scholar]
47. Gessner O, Lee AMD, Shaffer JP, Reisler H, Levchenko S et al.47.  2006. Femtosecond multidimensional imaging of a molecular dissociation. Science 311:219–22 [Google Scholar]
48. Levchenko S, Reisler H, Krylov A, Gessner O, Stolow A et al.48.  2006. Photodissociation dynamics of the NO dimer. I. Theoretical overview of the UV singlet excited states. J. Chem. Phys. 125:084301 [Google Scholar]
49. Koziol L, Levchenko SV, Krylov AI. 49.  2006. Beyond vinyl: electronic structure of unsaturated propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl hydrocarbon radicals. J. Phys. Chem. A 110:2746–58 [Google Scholar]
50. Mozhayskiy VA, Babikov D, Krylov AI. 50.  2006. Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation. J. Chem. Phys. 124:224309 [Google Scholar]
51. Babikov D, Mozhayskiy VA, Krylov AI. 51.  2006. Photoelectron spectrum of elusive cyclic N₃ and characterization of potential energy surface and vibrational states of the ion. J. Chem. Phys. 125:084306 [Google Scholar]
52. Dillon JJ, Yarkony DR. 52.  2007. Seams near seams: the Jahn-Teller effect in the ¹E′′ state of N₃⁺. J. Chem. Phys. 126:124113 [Google Scholar]
53. Stanton JF. 53.  2001. Coupled-cluster theory, pseudo-Jahn-Teller effects and conical intersections. J. Chem. Phys. 115:10382–93 [Google Scholar]
54. Stanton JF, Sattelmeyer KW, Gauss J, Allan M, Skalicky T, Bally T. 54.  2001. On the photoelectron spectrum of p-benzoquinone. J. Chem. Phys. 115:1–4 [Google Scholar]
55. Ichino T, Gianola AJ, Lineberger WC, Stanton JF. 55.  2006. Nonadiabatic effects in the photoelectron spectrum of the pyrazolide-d₃ anion: three-state interactions in the pyrazolyl-d₃ radical. J. Chem. Phys. 125:084312 [Google Scholar]
56. Vanovschi V, Krylov AI, Wenthold PG. 56.  2007. Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion. Theor. Chim. Acta. In press [Google Scholar]
57. Slipchenko LV, Krylov AI. 57.  2006. Efficient strategies for accurate calculations of electronic excitation and ionization energies: theory and application to the dehydro-meta-xylylene anion. J. Phys. Chem. A 110:291–98Calculates the EA of DMX by combining CCSD(T) and EOM-CC methods using computational schemes in the spirit of isodesmic reactions. [Google Scholar]
58. Stanton JF. 58.  2007. On the vibronic level structure in the NO₃ radical. I. The ground electronic state. J. Chem. Phys. 126:134309 [Google Scholar]
59. Köhn A, Tajti A. 59.  2007. Can coupled-cluster theory treat conical intersections?. J. Chem. Phys. 127:044105Formal analysis and numeric examples demonstrating how the non-Hermitian nature of EOM affects the topology of conical intersections. [Google Scholar]
60. Hättig C. 60.  2005. Structure optimizations for excited states with correlated second-order methods: CC2 and ADC(2). Adv. Quant. Chem. 50:37–60 [Google Scholar]
61. Szalay PG, Gauss J. 61.  2000. Spin-restricted open-shell coupled-cluster theory for excited states. J. Chem. Phys. 112:4027–36 [Google Scholar]
62. Maurice D, Head-Gordon M. 62.  1995. Configuration interaction with single substitutions for excited states of open-shell molecules. Int. J. Quant. Chem. Symp. 29:361–70 [Google Scholar]
63. Krylov AI, Sherrill CD. 63.  2002. Perturbative corrections to the equation-of-motion spin-flip SCF model: application to bond-breaking and equilibrium properties of diradicals. J. Chem. Phys. 116:3194–203 [Google Scholar]
64. Krylov AI. 64.  2001. Spin-flip configuration interaction: an electronic structure model that is both variational and size consistent. Chem. Phys. Lett. 350:522–30 [Google Scholar]
65. Sears JS, Sherrill CD, Krylov AI. 65.  2003. A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?. J. Chem. Phys. 118:9084–94 [Google Scholar]
66. Shao Y, Head-Gordon M, Krylov AI. 66.  2003. The spin-flip approach within time-dependent density functional theory: theory and applications to diradicals. J. Chem. Phys. 118:4807–18 [Google Scholar]
67. Slipchenko LV, Krylov AI. 67.  2002. Singlet-triplet gaps in diradicals by the spin-flip approach: a benchmark study. J. Chem. Phys. 117:4694–708 [Google Scholar]
68. Golubeva A, Nemukhin AV, Harding L, Klippenstein SJ, Krylov AI. 68.  2007. Performance of spin-flip and multireference methods for bond-breaking in hydrocarbons: a benchmark study. J. Phys. Chem. A. In press [Google Scholar]
69. Slipchenko LV, Krylov AI. 69.  2003. Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: bonding, equilibrium structures and vibrational frequencies. J. Chem. Phys. 118:6874–83 [Google Scholar]
70. Wang T, Krylov AI. 70.  2005. The effect of substituents on singlet-triplet energy separations in meta-xylylene diradicals: qualitative insights from quantitative studies. J. Chem. Phys. 123:104304 [Google Scholar]
71. Krylov AI. 71.  2005. Triradicals. J. Phys. Chem. A 109:10638–45 [Google Scholar]
72. Slipchenko LV, Krylov AI. 72.  2003. Electronic structure of the 1,3,5,-tridehydrobenzene triradical in its ground and excited states. J. Chem. Phys. 118:9614–22 [Google Scholar]
73. Slipchenko LV, Munsch TE, Wenthold PG, Krylov AI. 73.  2004. 5-dehydro-1,3-quinodimethane: a hydrocarbon with an open-shell doublet ground state. Angew. Chem. Int. Ed. Engl. 43:742–45 [Google Scholar]
74. Munsch TE, Slipchenko LV, Krylov AI, Wenthold PG. 74.  2004. Reactivity and structure of the 5-dehydro-m-xylylene anion. J. Org. Chem. 69:5735–41 [Google Scholar]
75. Cristian AMC, Shao Y, Krylov AI. 75.  2004. Bonding patterns in benzene triradicals from structural, spectroscopic, and thermochemical perspectives. J. Phys. Chem. A 108:6581–88Develops and applies computational schemes for calculating accurate thermochemical values for the reactions involving diradicals and triradicals to characterize partial bonds between radical centers. [Google Scholar]
76. Wang T, Krylov AI. 76.  2006. Electronic structure of the two dehydro-meta-xylylene triradicals and their derivatives. Chem. Phys. Lett. 426:196–200 [Google Scholar]
77. Koziol L, Winkler M, Houk KN, Venkataramani S, Sander W, Krylov AI. 77.  2007. The 1,2,3-tridehydrobenzene triradical: ²B or not ²B? The answer is ²A!. J. Phys. Chem. A 111:5071–80 [Google Scholar]
78. Saeh JC, Stanton JF. 78.  1999. Application of an equation-of-motion coupled cluster method including higher-order corrections to potential energy surfaces of radicals. J. Chem. Phys. 111:8275–85 [Google Scholar]
79. Yang CH, Hsu CP. 79.  2006. The dynamical correlation in spacer-mediated electron transfer couplings. J. Chem. Phys. 124:244507 [Google Scholar]
80. Pieniazek PA, Arnstein SA, Bradforth SE, Krylov AI, Sherrill CD. 80.  2007. Benchmark full configuration interaction and EOM-IP-CCSD results for prototypical charge transfer systems: noncovalent ionized dimers. J. Chem. Phys. 127:164110 [Google Scholar]
81. Pieniazek PA, Krylov AI, Bradforth SE. 81.  2007. Electronic structure of the benzene dimer cation. J. Chem. Phys. 127:044317 [Google Scholar]
82. Nooijen M. 82.  2002. State selective equation-of-motion coupled cluster theory: some preliminary results. Int. J. Mol. Sci. 3:656–75 [Google Scholar]
83. McWeeny R. 83.  1992. Methods of Molecular Quantum Mechanics New York: Academic, 2nd.ed. [Google Scholar]
84. Epstein ST. 84.  1974. The Variation Method in Quantum Chemistry New York: Academic [Google Scholar]
85. Löwdin P-O. 85.  1982. On operators, superoperators, Hamiltonians and Liouvillians. Int. J. Quant. Chem. Symp. 16:485–560 [Google Scholar]
86. Löwdin P-O. 86.  1985. Some aspects on the Hamiltonian and Liouvillian formalism, the special propagator methods, and the equation of motion approach. Adv. Q. Chem. 17:285–334 [Google Scholar]
87. McCurdy CW, Rescigno TN, Yeager DL, McKoy V. 87.  1977. The equations of motion method: an approach to dynamical properties of atoms and molecules. In Modern Theoretical ChemistryVol. 3pp. 339–86 New York: Plenum [Google Scholar]
88. Comeau DC, Bartlett RJ. 88.  1993. The equation-of-motion coupled-cluster method: applications to open- and closed-shell reference states. Chem. Phys. Lett. 207:414–23 [Google Scholar]
89. Szekeres Z, Szabados Á, Kállay M, Surján PR. 89.  2001. On the “killer condition” in the equation-of-motion method: ionization potentials from multi-reference wave functions. Phys. Chem. Chem. Phys. 3:696–701 [Google Scholar]
90. Purvis GD III, Sekino H, Bartlett RJ. 90.  1988. Multiplicity of many-body wavefunctions using unrestricted Hartree-Fock reference functions. Collect. Czech. Chem. Commun. 53:2203–13 [Google Scholar]
91. Stanton JF. 91.  1994. On the extent of spin contamination in open-shell coupled-cluster wave functions. J. Chem. Phys. 101:371–74 [Google Scholar]
92. Sherrill CD, Krylov AI, Byrd EFC, Head-Gordon M. 92.  1998. Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: application to symmetry breaking in O₄⁺. J. Chem. Phys. 109:4171–81 [Google Scholar]
93. Krylov AI, Sherrill CD, Head-Gordon M. 93.  2000. Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models. J. Chem. Phys. 113:6509–27 [Google Scholar]
94. Hirata S, Nooijen M, Bartlett RJ. 94.  2000. High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states. Chem. Phys. Lett. 328:459–68 [Google Scholar]
95. Kamyia M, Hirata S. 95.  2006. Higher-order equation-of-motion coupled-cluster methods for ionization processes. J. Chem. Phys. 125:074111 [Google Scholar]
96. Stanton JF. 96.  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. 99:8840–47 [Google Scholar]
97. Stanton JF, Gauss J. 97.  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. 103:88931 [Google Scholar]
98. Levchenko SV, Wang T, Krylov AI. 98.  2005. Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions. J. Chem. Phys. 122:224106 [Google Scholar]
99. Gauss J, Stanton JF. 99.  2002. Electron-correlated approaches for the calculation of NMR chemical shifts. Adv. Chem. Phys. 123:355–422 [Google Scholar]
100. Crawford TD. 100.  2006. Ab initio calculation of molecular chiroptical properties. Theor. Chim. Acta 115:227–45 [Google Scholar]
101. Hättig C, Christiansen O, Jørgensen P. 101.  1998. Multiphoton transition moments and absorption cross sections in coupled cluster response theory employing variational transition moment functionals. J. Chem. Phys. 108:8331–54 [Google Scholar]
102. Epifanovsky E, Krylov AI. 102.  2007. Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods. Mol. Phys. In press [Google Scholar]
103. Christiansen O, Gauss J, Schimmelpfennig B. 103.  2000. Spin-orbit coupling constants from coupled-cluster response theory. Phys. Chem. Chem. Phys. 2:965–71 [Google Scholar]
104. Oana M, Krylov AI. 104.  2007. Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion formalism: theory, implementation and examples. J. Chem. Phys. In press [Google Scholar]
105. Stanton JF, Gauss J. 105.  2007. A quasidiabatic approach in equation-of-motion coupled cluster theory: perspective, derivations and preliminary applications. Private communication
106. Noga J, Bartlett RJ, Urban M. 106.  1987. Towards a full CCSDT model for electron correlation: CCSDT-n models. Chem. Phys. Lett. 134:126–32 [Google Scholar]
107. Watts JD, Bartlett RJ. 107.  1995. Economical triple excitation equation-of-motion coupled-cluster methods for excitation energies. Chem. Phys. Lett. 233:81–87 [Google Scholar]
108. Watts JD, Bartlett RJ. 108.  1996. Iterative and noniterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(˜T) methods. Chem. Phys. Lett. 258:581–88 [Google Scholar]
109. Koch H, Christiansen O, Jørgensen P, de Meras AMS, Helgaker T. 109.  1997. The CC3 model: an iterative coupled cluster approach including connected triples. J. Chem. Phys. 106:1808–18 [Google Scholar]
110. Koch H, Christiansen O, Jørgensen P, Olsen J. 110.  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 [Google Scholar]
111. Christiansen O, Koch H, Jorgensen P. 111.  1995. Response functions in the CC3 iterative triple excitation model. J. Chem. Phys. 103:7429–41 [Google Scholar]
112. Smith CE, King RA, Crawford TD. 112.  2005. Coupled cluster methods including triple excitations for excited states of radicals. J. Chem. Phys. 122:054110 [Google Scholar]
113. Sattelmeyer KW, Stanton JF, Olsen J, Gauss J. 113.  2001. A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods. Chem. Phys. Lett. 347:499–504 [Google Scholar]
114. Piecuch P, Włoch M. 114.  2005. Renormalized coupled-cluster methods exploiting left eigenstates of the similarity transformed Hamiltonian. J. Chem. Phys. 123:224105 [Google Scholar]
115. Piecuch P, Kowalski K, Pimienta ISO, McGuire MJ. 115.  2002. Recent advances in electronic structure theory: method of moments of coupled-cluster equations and renormalized coupled-cluster approaches. Int. Rev. Phys. Chem. 21:527–655 [Google Scholar]
116. Kowalski K, Piecuch P. 116.  2000. The active-space equation-of-motion coupled-cluster methods for excited electronic states: the EOMCCSDt approach. J. Chem. Phys. 113:8490–502 [Google Scholar]
117. Kowalski K, Piecuch P. 117.  2001. The active-space equation-of-motion coupled-cluster methods for excited electronic states: full EOMCCSDt. J. Chem. Phys. 115:643–51 [Google Scholar]
118. Gour J, Piecuch P. 118.  2006. Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods. J. Chem. Phys. 125:234107 [Google Scholar]
119. Fan PD, Kamiya M, Hirata S. 119.  2007. Active-space equation-of-motion coupled-cluster methods through quadruples for excited, ionized, and electron-attached states. J. Chem. Theory Comput. 3:1036–46 [Google Scholar]
120. Nooijen M, Bartlett RJ. 120.  1997. Similarity transformed equation-of-motion coupled-cluster study of ionized, electron attached, and excited states of free base porphin. J. Chem. Phys. 106:6449–55 [Google Scholar]
121. Nooijen M, Bartlett RJ. 121.  1997. Similarity transformed equation-of-motion coupled-cluster theory: details, examples, and comparisons. J. Chem. Phys. 107:6812–30 [Google Scholar]
122. Hättig C, Hald K. 122.  2002. Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene. Phys. Chem. Chem. Phys. 4:2111–18 [Google Scholar]
123. Köhn A, Hättig C. 123.  2003. Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation. J. Chem. Phys. 119:5021–36 [Google Scholar]
124. Rhee YM, Head-Gordon M. 124.  2007. Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods. J. Phys. Chem. A 111:5314–26 [Google Scholar]
125. Korona T, Werner HJ. 125.  2003. Local treatment of electron excitations in the EOM-CCSD method. J. Chem. Phys. 118:3006–19 [Google Scholar]
126. Kats D, Korona T, Schütz M. 126.  2006. Local CC2 electronic excitation energies for large molecules with density fitting. J. Chem. Phys. 125:104106 [Google Scholar]
127. Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C et al.127.  2006. Advances in methods and algorithms in a modern quantum chemistry program package. Phys. Chem. Chem. Phys. 8:3172–91 [Google Scholar]
128. Stanton JF, Gauss J, Watts JD, Lauderdale WJ, Bartlett RJ. 128.  1993. ACES II software..
129. Werner H-J, Knowles PJ, Lindh R, Manby FR, Schütz M et al.129.  2007. Molpro version 2006.1. http://www.molpro.net
130. Crawford TD, Sherrill CD, Valeev EF, Fermann JT, King RA et al.130.  2007. PSI3: an open-source ab initio electronic structure package. J. Comput. Chem. 28:1610–16 [Google Scholar]
131. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS et al.131.  1993. General atomic and molecular electronic structure system. J. Comput. Chem. 14:1347–63 [Google Scholar]
132. 132. DALTON 2005. Release 2.0. http://www.kjemi.uio.no/software/dalton/dalton.html