DOI: 10.1063/1.454603. The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration

The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration

10.1063/1.454603

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An algorithm, based on numerical integration, has been proposed for the evaluation of analytical energy gradients within the Hartree–Fock–Slater (HFS) method. The utility of this algorithm in connection with molecular structure optimization is demonstrated by calculations on organics, main group molecules, and transition metal complexes. The structural parameters obtained from HFS calculations are in at least as good agreement with experiment as structures obtained from ab initio HF calculations. The time required to evaluate the energy gradient by numerical integration constitutes only a fraction (40%–25%) of the elapsed time in a full HFS-SCF calculation. The algorithm is also suitable for density functional methods with exchange-correlation potential different from that employed in the HFS method.

Bibliography

Versluis, L., & Ziegler, T. (1988). The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration. The Journal of Chemical Physics, 88(1), 322â328.

Authors 2

Louis Versluis (first)
Tom Ziegler (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 2:14 a.m.)
Indexed	4 days, 9 hours ago (Aug. 19, 2025, 6:48 a.m.)
Issued	37 years, 7 months ago (Jan. 1, 1988)
Published	37 years, 7 months ago (Jan. 1, 1988)
Published Print	37 years, 7 months ago (Jan. 1, 1988)

Funders 0

None

BibTeX

@article{Versluis_1988, title={The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration}, volume={88}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.454603}, DOI={10.1063/1.454603}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Versluis, Louis and Ziegler, Tom}, year={1988}, month=jan, pages={322–328} }

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