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Avoiding the use of integral lists in the ab initio LCAO SCF MO method

โœ Scribed by Brian J. Duke

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
357 KB
Volume
28
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The suggestion is made that the storage of long lists of two-election repulsion integrals in the LCAO SCF MO merhod could be avoided if such integrals were evaluated at each SCF cycle and an initial set of eigcnvectors were available to lead to rapid convergkncc.'Rcsults are presented showing that the simulated ab initio molecular orbital (SAMO) technique provides an excellent set of initial eigenvectors for the SCF procedure.

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