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Avoiding the integral storage bottleneck in LCAO calculations of electron correlation

✍ Scribed by Svein Sæbø; Jan Almlöf


Book ID
107734583
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
629 KB
Volume
154
Category
Article
ISSN
0009-2614

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📜 SIMILAR VOLUMES


Avoiding the use of integral lists in th
✍ Brian J. Duke 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 357 KB

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