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Ab initio program for treatment of related molecules. II. Integral transformation in extended systems
Author(s) -
Kozmutza C.
Publication year - 1987
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.540080815
Subject(s) - transformation (genetics) , ab initio , basis (linear algebra) , set (abstract data type) , basis set , ab initio quantum chemistry methods , computational chemistry , statistical physics , molecule , physics , computer science , mathematics , quantum mechanics , chemistry , geometry , biochemistry , gene , programming language
An integral transformation procedure is reported as a part of an ab initio program (named SYCETY) developed recently for spatially extended molecules. It is shown that all advantages of the program SYCETY can be kept. The procedure is especially suitable to transform the integrals to a localized basis set. By using the MBPT with localized basis the most important part of the correlation can be calculated even for large (spatially extended) systems.