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Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle–2-hole and 4-hole–2-particle excitations and their active-space extensions
39. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH Publishers, New York, 1994), Vol. 5, pp. 65–169.
62. P. Piecuch, K. Kowalski, I. S. O. Pimienta, P.-D. Fan, M. Lodriguito, M. J. McGuire, S. A. Kucharski, T. Kuś, and M. Musiał, Theor. Chem. Acc. 112, 349 (2004).
87. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su et al., J. Comput. Chem. 14, 1347 (1993).
88. M. S. Gordon and M. W. Schmidt, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam, 2005), pp. 1167–1190.
97.One of the authors of Ref. 84, Professor C. David Sherrill, has recalculated the full CI/TZ2P energies of the X 3B1, A 1A1, B 1B1, and C 1A1 states of methylene for us, using the ROHF orbitals for the triplet ground state and the A 1A1 RHF orbitals for the remaining three states, to make the resulting energies compatible with our DEA- and DIP-EOMCC calculations that used these orbitals. This has not changed the full CI energies of the X 3B1 and A 1A1 states, published in Ref. 84, of −39.066738 and −39.048984 hartree, respectively, and introduced only tiny, microhartree-level, changes in the full CI energies of the B 1B1 and C 1A1 states, changing them from −39.010059 and −38.968471 hartree reported in Ref. 84 to −39.010021 and −38.968466 hartree, respectively, in Professor Sherrill's new calculations. This has had no effect on the full CI values of the adiabatic A 1A1 − X 3B1, B 1B1 − X 3B1, and C 1A1 − X 3B1 energy gaps shown in Table II.
112. P. R. Bunker, in Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by R. J. Bartlett (Reidel, Dordrecht, 1985), pp. 141–170.
113. J. F. Harrison, in Advances in the Theory of Atomic and Molecular Systems: Conceptual and Computational Advances in Quantum Chemistry, Progress in Theoretical Chemistry and Physics Vol. 19, edited by P. Piecuch, J. Maruani, G. Delgado-Barrio, and S. Wilson (Springer, Dordrecht, 2009), pp. 33–43.
143. R. K. Chaudhuri, K. F. Freed, G. Hose, P. Piecuch, K. Kowalski, M. Włoch, S. Chattopadhyay, D. Mukherjee, Z. Rolik, Á. Szabados et al., J. Chem. Phys. 122, 134105 (2005).
156. C. A. Coulson, J. Chim. Phys. Phys.-Chim. Biol. 45, 243 (1948).
164. Diradicals, edited by W. T. Borden (Wiley, New York, 1982).
198. J. J. Gajewski, Hydrocarbon Thermal Isomerizations (Academic, New York, 1981).
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