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

Almlöf, J., Faegri, K., Korsell, K.·1982·Journal of Computational Chemistry
DOI 10.1002/jcc.540030314
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Abstract

The 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.

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Metadata

Authors
Almlöf, J., Faegri, K., & Korsell, K.
Venue
Journal of Computational Chemistry
Publisher
Wiley
Published
1982-09
Volume
3
Issue
3
Pages
385-399
ISSN
  • 0192-8651 (ISSN-L)
  • 1096-987X
DOI
10.1002/jcc.540030314
OpenAlex
W2109665034
Cited by
726
References
0
FWCI
6.39
Type
journal article
Language
en
Open access
closed
Licence
onlinelibrary.wiley.com/termsAndConditions#vor (vor, 8042 d)

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CoChat. (2026). Citation check: Principles for a direct SCF approach to LICAO–MOab‐initio calculations. https://app.cochat.ai/papers/10.1002/jcc.540030314
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Almlöf, J., Faegri, K., & Korsell, K. (1982). Principles for a direct SCF approach to LICAO–MOab‐initio calculations. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.540030314

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