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The effect of correcting the size-extensivity error in singles and doubles configuration interaction excitation energies

✍ Scribed by J Pitarch-Ruiz; J Sánchez-Marı́n; D Maynau; J.L Heully


Book ID
114141244
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
116 KB
Volume
537
Category
Article
ISSN
0166-1280

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A doubles correction to electronic excit
✍ Martin Head-Gordon; Rudolph J. Rico; Manabu Oumi; Timothy J. Lee 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 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