Premium
On the possibility of improving the integral evaluation section in ab initio Hartree–Fock calculations on large molecules
Author(s) -
Karlström Gunnar
Publication year - 1981
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540020114
Subject(s) - hartree–fock method , ab initio , gaussian , molecule , section (typography) , basis (linear algebra) , computational chemistry , chemistry , physics , atomic physics , molecular physics , quantum mechanics , mathematics , computer science , geometry , operating system
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.