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Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction

โœ Scribed by Head-Gordon, Martin; Oumi, Manabu; Maurice, David


Book ID
117995823
Publisher
Taylor and Francis Group
Year
1999
Tongue
English
Weight
1001 KB
Volume
96
Category
Article
ISSN
0026-8976

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๐Ÿ“œ SIMILAR VOLUMES


A perturbative correction to restricted
โœ Martin Head-Gordon; David Maurice; Manabu Oumi ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 568 KB

A perturbative correction, termed RCIS (D), to restricted open shell single excitation configuration interaction (ROCIS) is formulated and implemented for excited states of radicals. RCIS(D) gives spin-pure energies (but not wavefunctions), is size-consistent, and has computational complexity scalin

A doubles correction to electronic excit
โœ Martin Head-Gordon; Rudolph J. Rico; Manabu Oumi; Timothy J. Lee ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 819 KB

A perturbative correction to the method of configuration interaction with single substitutions (CIS) is presented. This CIS( D) correction approximately introduces the effect of double substitutions which are absent in CIS excited states. CIS (D) is a secondorder perturbation expansion of the couple