Size consistent multireference single and double excitation configuration interaction calculations. The multireference coupled electron-pair approximation

P.J.A. Ruttink, J.H. Lenthe, van, R. Zwaans, G.C. Groenenboom

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

55 Citaten (Scopus)
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Samenvatting

A new size-consistent extension to the multireference CI method is described. The method termed multireference CEPA (MRCEPA) is akin to a multireference CEPA(0) approach, though nonlinear terms do receive sep. attention. We show the performance of the approach in some model systems, as well as in an application to calcn. of ground and excited pp* states of ethylene. [on SciFinder (R)]
Originele taal-2Engels
Pagina's (van-tot)7212-7220
TijdschriftJournal of Chemical Physics
Volume94
Nummer van het tijdschrift11
DOI's
StatusGepubliceerd - 1991

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