DOI: 10.1002/jcc.540030314. Principles for a direct <scp>SCF</scp> approach to <scp>LICAO</scp>–<scp>MO</scp><i>ab</i>‐<i>initio</i> calculations

Principles for a direct SCF approach to LICAO–MOab‐initio calculations

10.1002/jcc.540030314

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractThe principles and structure of an LCAO‐MO ab‐initio computer program which recalculates all two‐electron integrals needed in each SCF iteration are formulated and discussed. This approach—termed “direct SCF”—is found to be particularly efficient for calculations on very large systems, and also for calcuations on small and medium‐sized molecules with modern minicomputers. The time requirements for a number of sample calculations are listed, and the distribution of two‐electron integrals according to magnitude is investigated for model systems.

Bibliography

AlmlÃ¶f, J., Faegri, K., & Korsell, K. (1982). Principles for a direct SCF approach to LICAOâMOabâinitio calculations. Journal of Computational Chemistry, 3(3), 385â399. Portico.

Authors 3

J. Almlöf (first)
K. Faegri (additional)
K. Korsell (additional)

References 55 Referenced 684

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Dates

Type	When
Created	20 years, 7 months ago (Dec. 28, 2004, 1:37 p.m.)
Deposited	1 year, 9 months ago (Nov. 12, 2023, 10:13 p.m.)
Indexed	1 week, 1 day ago (Aug. 12, 2025, 5:51 p.m.)
Issued	42 years, 11 months ago (Sept. 1, 1982)
Published	42 years, 11 months ago (Sept. 1, 1982)
Published Online	20 years, 11 months ago (Sept. 7, 2004)
Published Print	42 years, 11 months ago (Sept. 1, 1982)

Funders 0

None

BibTeX

@article{Alml_f_1982, title={Principles for a direct <scp>SCF</scp> approach to <scp>LICAO</scp>–<scp>MO</scp>ab‐initio calculations}, volume={3}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.540030314}, DOI={10.1002/jcc.540030314}, number={3}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Almlöf, J. and Faegri, K. and Korsell, K.}, year={1982}, month=sep, pages={385–399} }

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