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On the possibility of improving the integral evaluation section in ab initio Hartree–Fock calculations on large molecules

✍ Scribed by Gunnar Karlström

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
323 KB
Volume
2
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A modified integral package for evaluation of two‐electron integrals over Gaussian basis functions is described. Modifications are implemented in the MOLECULE program system and are especially suited for the study of large molecules and molecular complexes.

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