Abstract
Calculation of molecular energy derivatives represents now a very significant part of electronic structure studies. Theoreticians have at their disposal powerful tools for calculating molecular geometries, reaction pathways, and first- and second- order properties. The early work of Pulay (1) using ab initio wavefunctions, and of McIver and Komornicki (2) using semi-empirical wavefunctions, has been extended to the calculation of second and even third derivatives for a wide variety of wavefunctions (3–12), including multiconfiguration Hartree-Fock, configuration interaction, and perturbation wavefunctions. It is worth noting that the treatment of electron correlation effects is quite extended and accurate with these wavefunctions, but also that extended basis sets including polarization functions are often used. All of these features lead to quantum chemical studies of high accuracy and reliability.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
P. Pulay, Mol. Phys. 17, 197 (1969)
18, 473 (1970); 329 (1971).
J.W. McIver, Jr. and A. Komornicki, Chem. Phys. Lett. 10, 303, (1971).
S. Kato, and K. Morokuma, Chem. Phys. Lett. 65, 19 (1979).
J.D. Goddard, N.C. Handy, and H.F. Schaefer III, J. Chem. Phys. 71, 1525 (1979).
J.A. Pople, R. Krishnan, H.B. Schlegel, and J.S. Binkley, Int.J. Quant. Chem. S13, 225 (1979).
B.R. Brooks, W.D. Laidig, P. Saxe, J.D. Goddard, Y. Yamaguchi, and H.F. Schaefer III, J. Chem. Phys. 72, 4652 (1980).
R. Krishnan, H.B. Schlegel, and J.A. Pople, J. Chem. Phys. 72, 4654 (1980).
M. Dupuis, J. Chem. Phys. 74, 5758 (1981).
Y. Osamura, Y. Yamaguchi, and H.F. Schaefer III, J. Chem. Phys. 77, 383 (1982).
R.N. Camp, H.F. King, J.W. McIver, and D. Mullaly, J. Chem. Phys. 79, 1088 (1983).
P. Pulay, J. Chem. Phys. 78, 5043 (1983).
J. Simons, and P. Jørgensen, J. Chem. Phys. 79, 334 (1983).
K. Thomsen, and P. Swanström, Mol. Phys. 26, 735 (1973).
M. Dupuis, J. Rys, and H.F. King, J. Chem. Phys. 60, 111 (1976).
J. Rys, M. Dupuis, and H.F. King, J. Comp. Chem. 4,154 (1983).
L.E. McMurchie, and E.R. Davidson, J. Comp. Phys. 26, 218 (1978).
B.S. Schlegel, J.S. Binkley, and J.A. Pople, J. Chem. Phys. 80, 000 (1984).
P. Saxe, Y. Yamaguchi, and H.F. Schaefer III, J. Chem. Phys. 77, 5647 (1982).
J. Detrich, G. Corongiu, and E. Clementi, Chem. Phys. Letts. 112, 426 (1984).
M. Dupuis, and E. Clementi, to be published.
P.D. Dacre, Chem. Phys. Lett. 7,47 (1970).
M. Dupuis, and H.F. King, Int. J. Quant. Chem. 11, 613 (1977).
M. Dupuis, and H.F. King, J. Chem. Phys. 68, 3998 (1978).
T. Takada, M. Dupuis, and H.F. King, J. Chem. Phys. 75, 332 (1981).
T. Takada, M. Dupuis, and H.F. King, J. Comp. Chem. 4,234 (1983).
A. Komornicki, K. Ishida, K. Morokuma, R. Ditchfield, and M. Corad, Chem. Phys. Lett. 45, 595 (1977).
L.R. Kahn, J. Chem. Phys. 75, 3962 (1981).
M. Vincent, P. Saxe, and H.F. Schaefer III, Chem. Phys. Lett. 110, 1 (1983).
P. Carsky, B.A. Hess, Jr., and L.S. Schaad, J. Comp. Chem. 5, 280 (1984).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1986 D. Reidel Publishing Company
About this chapter
Cite this chapter
Dupuis, M., King, H.F. (1986). Energy Derivatives and Symmetry. 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_13
Download citation
DOI: https://doi.org/10.1007/978-94-009-4584-5_13
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-8537-3
Online ISBN: 978-94-009-4584-5
eBook Packages: Springer Book Archive