Premium
Use of molecular symmetry in two‐electron integral transformation An MP 2 program compatible with HONDO 5
Author(s) -
Čársky P.,
Hess B. A.,
Schaad L. J.
Publication year - 1984
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.540050312
Subject(s) - transformation (genetics) , symmetry (geometry) , point (geometry) , electron , order (exchange) , physics , mathematical physics , chemistry , computational science , computational chemistry , computer science , molecular physics , mathematics , quantum mechanics , geometry , gene , biochemistry , finance , economics
A computer program is described which evaluates the second‐order Møller‐Plesset energy using the integral list formed by HONDO 5. In this program use may be made of full molecular symmetry for most common point groups, even if they contain two‐dimensional representations. The algorithm for the integral transformation may also be applied to other methods beyond Hartree‐Fock. Some numerical results and timings are presented.