DOI: 10.1063/1.436040. An analysis of Gaussian basis sets in terms of molecular one-electron properties

An analysis of Gaussian basis sets in terms of molecular one-electron properties

10.1063/1.436040

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A large number of nitrogen sp and hydrogen s Gaussian basis sets were obtained from the literature and employed in LCAO–MO–SCF calculations on ammonia at a fixed geometry. The resultant wavefunctions were analyzed in terms of a large number of one-electron properties. Minimal, split valence, double zeta, and extended (sp/s) basis sets were considered. An assessment is made of the size and type of basis set necessary to yield values for various one-electron properties that approach the best calculated or experimental results.

Bibliography

Goddard, J. D., & Csizmadia, I. G. (1978). An analysis of Gaussian basis sets in terms of molecular one-electron properties. The Journal of Chemical Physics, 68(5), 2172â2183.

Authors 2

John D. Goddard (first)
Imre G. Csizmadia (additional)

References 35 Referenced 14

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{'key': '2024020916254193100_r15'}
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Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 5:38 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 12:59 p.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 5:23 p.m.)
Issued	47 years, 6 months ago (March 1, 1978)
Published	47 years, 6 months ago (March 1, 1978)
Published Print	47 years, 6 months ago (March 1, 1978)

Funders 0

None

BibTeX

@article{Goddard_1978, title={An analysis of Gaussian basis sets in terms of molecular one-electron properties}, volume={68}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.436040}, DOI={10.1063/1.436040}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Goddard, John D. and Csizmadia, Imre G.}, year={1978}, month=mar, pages={2172–2183} }

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