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 t
โฆ LIBER โฆ
Integral re-use in the numerical calculation of vibrational frequencies in ab initio SCF programs
โ Scribed by Ulrike Seebacher; Michael Ramek
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 230 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0097-8485
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