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Counterpoise corrected calculations at the correlated level: A simplified method using LMOs
Author(s) -
Kozmutza C.,
Kapuy E.
Publication year - 1991
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.540120808
Subject(s) - counterpoise , ab initio , intramolecular force , ab initio quantum chemistry methods , set (abstract data type) , representation (politics) , basis set , computer science , computational chemistry , statistical physics , chemistry , physics , molecule , density functional theory , quantum mechanics , politics , political science , law , programming language
Ab initio calculations have been performed in order to investigate the counterpoise corrections, especially at the correlated level for molecular interactions. It is pointed out that, when using a localized representation, the calculations using the MBPT/MP2 method can be simplified. The H 2 O + H 2 O system was studied, with the use of 6‐31 G* basis set. The method allows one to determine the intramolecular correlation components in a simplified way. Boys' localization procedure was applied throughout, both in the occupied as well as in the virtual spaces.