Premium
Guidelines for development of basis sets for the first‐order intermolecular interaction energy calculations
Author(s) -
Sokalski W. A.,
Hariharan P. C.,
Kaufman Joyce J.
Publication year - 1983
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.540040409
Subject(s) - multipole expansion , basis (linear algebra) , interaction energy , superposition principle , basis set , intermolecular force , ab initio , statistical physics , computational chemistry , atomic orbital , chemistry , physics , quantum mechanics , mathematics , molecule , electron , density functional theory , geometry
General guidelines for development of small but efficient basis sets for intermolecular interaction calculations have been proposed and tested for simple model systems. It has been demonstrated that the use of overlap matched atomic orbitals (OMAO) leads to significant improvement in the first‐order exchange and electrostatic penetration contributions. Basis sets assuring proper charge distribution lead to a better description of the electrostatic multipole component. The ab ‐ initio effective‐core‐model potential technique permits a considerable reduction of basis size while having little effect on the selfconsistent field (SCF) interaction energy if basis‐set superposition error is corrected properly.