Size extensive modification of local multireference configuration interaction

Arun Venkatnathan; Andrew B. Szilva; Derek Walter; Robert J. Gdanitz; Emily A. Carter

doi:10.1063/1.1635796

Size extensive modification of local multireference configuration interaction

Arun Venkatnathan, Andrew B. Szilva, Derek Walter, Robert J. Gdanitz, Emily A. Carter

Research output: Contribution to journal › Article › peer-review

51 Scopus citations

Abstract

The multireference configuration interaction (MRCI) method used to predict bond dissociation energies in large molecules was described. An 'a priori' size-extensive modification of local MRCI known as the averaged coupled pair functional (ACPF) method was also implemented. The size extensivity of local ACPF on noninteracting He atoms and series of hydrocarbons was also tested. Basis set, core correlation effects and bond breaking in organic molecules were explored using the local MR-ACPF method.

Original language	English (US)
Pages (from-to)	1693-1704
Number of pages	12
Journal	Journal of Chemical Physics
Volume	120
Issue number	4
DOIs	https://doi.org/10.1063/1.1635796
State	Published - Jan 22 2004
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1635796

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AU - Venkatnathan, Arun

AU - Szilva, Andrew B.

AU - Walter, Derek

AU - Gdanitz, Robert J.

AU - Carter, Emily A.

PY - 2004/1/22

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AB - The multireference configuration interaction (MRCI) method used to predict bond dissociation energies in large molecules was described. An 'a priori' size-extensive modification of local MRCI known as the averaged coupled pair functional (ACPF) method was also implemented. The size extensivity of local ACPF on noninteracting He atoms and series of hydrocarbons was also tested. Basis set, core correlation effects and bond breaking in organic molecules were explored using the local MR-ACPF method.

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Size extensive modification of local multireference configuration interaction

Abstract

All Science Journal Classification (ASJC) codes

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