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
No coin nor oath required. For personal study only.
✦ 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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