DOI: 10.1063/1.442553. Relationships among derivatives of the integrals in the calculation of the gradient of the electronic energy with respect to the nuclear coordinates

Relationships among derivatives of the integrals in the calculation of the gradient of the electronic energy with respect to the nuclear coordinates

10.1063/1.442553

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The use of the translational invariance property of molecular integrals is extended by its combination with the closely related transformation properties under infinitesimal rotations. This further reduces the number of truly linearly independent derivatives of the molecular integrals that require calculation in obtaining the gradient of the electronic energy. The detailed linear equations that yield the linearly dependent derivatives in terms of the ’’independent’’ derivatives are presented.

Bibliography

Kahn, L. R. (1981). Relationships among derivatives of the integrals in the calculation of the gradient of the electronic energy with respect to the nuclear coordinates. The Journal of Chemical Physics, 75(8), 3962â3966.

Authors 1

Luis R. Kahn (first)

References 30 Referenced 26

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Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 11:03 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 6:12 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 11:01 a.m.)
Issued	43 years, 10 months ago (Oct. 15, 1981)
Published	43 years, 10 months ago (Oct. 15, 1981)
Published Print	43 years, 10 months ago (Oct. 15, 1981)

Funders 0

None

BibTeX

@article{Kahn_1981, title={Relationships among derivatives of the integrals in the calculation of the gradient of the electronic energy with respect to the nuclear coordinates}, volume={75}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.442553}, DOI={10.1063/1.442553}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kahn, Luis R.}, year={1981}, month=oct, pages={3962–3966} }

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