On the importance of size‐consistency corrections in semiempirical MNDOC calculations
作者:
Dieter Cremer,
Walter Thiel,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1987)
卷期:
Volume 8,
issue 1
页码: 48-50
ISSN:0192-8651
年代: 1987
DOI:10.1002/jcc.540080106
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractEnergies obtained by configuration interaction calculations including all double excitations with regard to the Hartree‐Fock reference determinant can empirically be corrected to size consistency using either the Langhoff‐Davidson (LD) formula or a formula suggested by Pople, Seeger, and Krishnan (PSK). Semiempirical MNDOC calculations suggest that for molecular systems with a large number of electrons and important correlation effects the PSK correction is superior to the LD correct
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