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On the importance of size-consistency corrections in semiempirical MNDOC calculations

✍ Scribed by Dieter Cremer; Walter Thiel


Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
268 KB
Volume
8
Category
Article
ISSN
0192-8651

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✦ Synopsis


Energies 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 correction.


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