DOI: 10.1063/1.526178. Generating differential operators for the basis functions in the variational LCAO-type methods

Generating differential operators for the basis functions in the variational LCAO-type methods

10.1063/1.526178

Crossref journal-article

AIP Publishing

Journal of Mathematical Physics (317)

Abstract

The analytical expressions for operators, which allow us to generate the basis functions from the simplest (ground) states by means of differentiating by parameters, are obtained. Some important properties of these operators are indicated. This approach allows us to simplify the structure of molecular matrix elements, whose calculation presents considerable difficulties in the variational LCAO-type methods.

Bibliography

Niukkanen, A. W. (1984). Generating differential operators for the basis functions in the variational LCAO-type methods. Journal of Mathematical Physics, 25(3), 698â705.

Authors 1

A. W. Niukkanen (first)

References 30 Referenced 19

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{'key': '2024021103003820700_r2'}
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10.1063/1.1671865 / J. Chem. Phys. (1969)
10.1063/1.1704965 / J. Math. Phys. (1966)
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{'key': '2024021103003820700_r11'}
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Dates

Type	When
Created	22 years, 5 months ago (March 7, 2003, 12:52 p.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 10 p.m.)
Indexed	2 months ago (July 2, 2025, 3:27 p.m.)
Issued	41 years, 6 months ago (March 1, 1984)
Published	41 years, 6 months ago (March 1, 1984)
Published Print	41 years, 6 months ago (March 1, 1984)

Funders 0

None

BibTeX

@article{Niukkanen_1984, title={Generating differential operators for the basis functions in the variational LCAO-type methods}, volume={25}, ISSN={1089-7658}, url={http://dx.doi.org/10.1063/1.526178}, DOI={10.1063/1.526178}, number={3}, journal={Journal of Mathematical Physics}, publisher={AIP Publishing}, author={Niukkanen, A. W.}, year={1984}, month=mar, pages={698–705} }

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