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Multi-reference coupled-cluster methods for ionization potentials with partial inclusion of triple excitations

✍ Scribed by Sourav Pal; Magnus Rittby; Rodney J. Bartlett

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 570 KB
Volume: 160
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)87584-0

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✦ Synopsis

An extension of multi-reference coupled-cluster (MRCC) methods to include some effects of triple excitations for the direct calculation of ionization potentials is presented. A series of non-iterative methods are proposed, derived in analogy to the successful non-iterative inclusions of triple excitations for ground states. Results of two of these methods, MRCCSD+T( 3) and MRCCSD+T*( 3) are presented for Nz, H,CO, and CHz( 'A,). We also consider how ionization potentials vary with alternative ways of determining the correlated ground state.

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✍ S.R. Hughes; Uzi Kaldor 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 370 KB

The coupled-cluster method with singte, double and triple excitations (CCSDT or SUB3) is applied to a system with up to six electrons outside a closed shell. The Ne atom and its ions serve as a test case. Starting from Ne\*+, electrons are added one at a time ah the way to Ne. Ionization potentials