DOI: 10.1063/1.435187. Self-consistent, nonorthogonal group function approximation for polyatomic systems. I. Closed shells

Self-consistent, nonorthogonal group function approximation for polyatomic systems. I. Closed shells

10.1063/1.435187

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The wavefunction of a closed shell system in the orbital product approximation is reformulated into a product of nonorthogonal group functions, and a variational method based on local energy functionals is developed for the determination of the orbital equations. The orbitals are expanded in terms of local bases, and a double iterative procedure based on Roothaan’s method is used to compute the self-consistent solutions of the equations. The use of local energy functionals and nonothogonal groups permits the replacement of the usual system of equations by several systems of lower dimensionality. In addition, the number of electron interaction integrals required for the solution of the orbital equations is reduced, leading to a simplification in the calculation of the required matrix elements. This method is applied to hydrogen fluoride and lithium hydroxide, and calculations from a number of wavefunctions with differing group function structure are compared with the Hartree–Fock results.

Bibliography

Mehler, E. L. (1977). Self-consistent, nonorthogonal group function approximation for polyatomic systems. I. Closed shells. The Journal of Chemical Physics, 67(6), 2728â2739.

Authors 1

Ernest L. Mehler (first)

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 12, 2003, 4:34 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 12:07 p.m.)
Indexed	1 year, 3 months ago (May 17, 2024, 6:09 p.m.)
Issued	47 years, 11 months ago (Sept. 15, 1977)
Published	47 years, 11 months ago (Sept. 15, 1977)
Published Print	47 years, 11 months ago (Sept. 15, 1977)

Funders 0

None

BibTeX

@article{Mehler_1977, title={Self-consistent, nonorthogonal group function approximation for polyatomic systems. I. Closed shells}, volume={67}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.435187}, DOI={10.1063/1.435187}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mehler, Ernest L.}, year={1977}, month=sep, pages={2728–2739} }

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