Principles for a direct SCF approach to LICAO–MOab-initio calculations
Article first published online: 7 SEP 2004
Copyright © 1982 John Wiley & Sons, Inc.
Journal of Computational Chemistry
Volume 3, Issue 3, pages 385–399, Autumn (Fall) 1982
How to Cite
Almlöf, J., Faegri, K. and Korsell, K. (1982), Principles for a direct SCF approach to LICAO–MOab-initio calculations. J. Comput. Chem., 3: 385–399. doi: 10.1002/jcc.540030314
- Issue published online: 7 SEP 2004
- Article first published online: 7 SEP 2004
- Manuscript Accepted: 23 DEC 1981
- Manuscript Received: 28 SEP 1981
The principles and structure of an LCAO-MOab-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.