Abstract
The expressions for the geometrical derivatives of the energy of MCSCF and CI wave functions are examined. Those terms involving the response of the wave function parameters, the CSF mixing coefficient changes and orbital expansion coefficient changes, to geometrical displacements are analyzed in detail. Various strategies are discussed for the computation of these terms.
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References
P. Jørgensen and J. Simons, J. Chem. Phys. 79, 334 (1983).
T. U. Helgaker and J. Almlöf, Int. J. Quantum Chem. 26, 275 (1984).
P. Pulay, J. Chem. Phys. 78, 5043 (1983).
M. Page, P. Saxe, G. F. Adams, and B. H. Lengsfield III, J. Chem. Phys. 81, 434 (1984).
M. R. Hoffmann, D. J. Fox, J. F. Gaw, Y. Osamura, Y. Yamaguchi, R. S. Grev, G. Fitzgerald, H. F. Schaefer III, P. J. Knowles, and N. C. Handy, J. Chem. Phys. 80, 2660 (1984).
P. J. Knowles, G. J. Sexton, and N. C. Handy, Chem. Phys. 72, 337 (1982).
A. Banerjee, J. O. Jensen, J. Simons, and R. Shepard, Chem. Phys. 87, 203 (1984).
R. N. Camp, H. F. King, J. W. McIver, Jr., and D. Mullally, J. Chem. Phys. 79, 1088 (1983).
P. R. Taylor, J. Comp. Chem. 5, 589 (1984).
J. Simons and P. Jørgensen, J. Chem. Phys. 79, 3599 (1983).
J. Simons, P. Jørgensen, and T. U. Helgaker, Chem. Phys. 86, 413 (1984).
J. Almlöf and P. R. Taylor, Int. J. Quantum Chem. 27, 743 (1985).
J. Simons and P. Jørgensen, Int. J. Quantum Chem. 25, 1135 (1984).
M. Dupuis, J. Chem. Phys. 74, 5758 (1981).
J. Gerratt and I. M. Mills, J. Chem. Phys. 49, 1719 (1968).
P. Pulay, in Modem Theoretical Chemistry, edited by H. F. Schaefer III (Plenum, New York, 1977) Vol. 4, pp. 153-185.
J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. S 13, 225 (1979).
B. R. Brooks, W. D. Laidig, P. Saxe, J. D. Goddard, and H. F. Schaefer III, in The Unitary Group for the Evaluation of Electronic Matrix Elements, edited by J. Hinze (Springer, Berlin, 1981) 158-176.
P. Saxe, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 77, 5647 (1982).
N. C. Handy and H. F. Schaefer III, J. Chem. Phys. 81, 5031 (1984).
Annual Report of the Theoretical Chemistry Group, October 1982 – September 1983, Argonne National Laboratory (1983).
P. Saxe, B. H. Lengsfield III, and D. R. Yarkony, Chem. Phys. Lett 113, 159 (1985).
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© 1986 D. Reidel Publishing Company
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Shepard, R. (1986). The Evaluation of the Wave Function Response Contributions to the Geometrical Derivatives of the Electronic Energy. In: Jørgensen, P., Simons, J. (eds) Geometrical Derivatives of Energy Surfaces and Molecular Properties. NATO ASI Series, vol 166. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4584-5_15
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DOI: https://doi.org/10.1007/978-94-009-4584-5_15
Publisher Name: Springer, Dordrecht
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