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Electron correlation in large molecular systems using the atomic orbital formalism. The case of intermolecular interactions in crystalline urea as an example
Author(s) -
Ayala Philippe Y.,
Scuseria Gustavo E.
Publication year - 2000
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 - 10.1002/1096-987x(200012)21:16<1524::aid-jcc9>3.0.co;2-#
Subject(s) - formalism (music) , intermolecular force , molecular orbital , electronic correlation , electron , physics , correlation , computational chemistry , molecular physics , chemistry , chemical physics , quantum mechanics , molecule , mathematics , geometry , art , musical , visual arts
We review our atomic orbital formulation of the electron correlation problem that leads to linear scaling methods for large molecules. We also study the correlation portion of the binding forces in crystal urea using a cluster approach. Clusters containing up to 15 urea molecules and 1,200 basis functions have been considered here. At the MP2/6‐31G** level of theory, after correction for basis set superposition error, correlation is found to account for 4.15 kcal/mol in the stability of crystal urea compared to the gas phase. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1524–1531, 2000