PNO-CI (pair natural orbital configuration interaction) and CEPA-PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell states

R. Ahlrichs, H. Lischka, V. Staemmler, W. Kutzelnigg

Research output: Contribution to journalArticle

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Abstract

The methods of configuration interaction with double substitutions to pair natural orbitals (PNO-CI) and of the coupled electron pair approximation (CEPA) proposed by W. Meyer are improved by combination with a new scheme of the calculation of the pair natural orbitals (PNO) and an efficient iterative scheme for the diagonalization of the CI matrix. The relevant matrix elements for the closed shell case are tabulated, the quantities that are pertinent for an analysis of the correlation energy are defined, and the organization of the computer programs is described.

Original languageEnglish
Pages (from-to)1225-1234
Number of pages10
JournalThe Journal of Chemical Physics
Volume62
Issue number4
DOIs
StatePublished - 1975

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