Nonempirical wave functions for very large molecules. II. the PRDDO/M/FCP method

Agnes Derecskei-Kovacs; David E. Woon; Dennis S. Marynick

doi:10.1002/(SICI)1097-461X(1997)61:1<67::AID-QUA8>3.0.CO;2-2

Nonempirical wave functions for very large molecules. II. the PRDDO/M/FCP method

Agnes Derecskei-Kovacs, David E. Woon, Dennis S. Marynick

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

Abstract

A variation of the frozen-core potential (FCP) method is developed and implemented within the modified version of the method of partial retention of diatomic differential overlap (PRDDO/M). The explicit treatment of core electrons is replaced with a potential based on the actual core-valence integrals rather than upon an arbitrary model potential. The core-valence orthogonality requirement is replaced by an energy shift operator. PRDDO/M/FCP calculations exhibit good agreement with ab initio calculations with the same basis set, while reducing the computational cost significantly.

Original language	English (US)
Pages (from-to)	67-76
Number of pages	10
Journal	International Journal of Quantum Chemistry
Volume	61
Issue number	1
DOIs	https://doi.org/10.1002/(SICI)1097-461X(1997)61:1<67::AID-QUA8>3.0.CO;2-2
State	Published - 1997
Externally published	Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1002/(SICI)1097-461X(1997)61:1<67::AID-QUA8>3.0.CO;2-2

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PY - 1997

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AB - A variation of the frozen-core potential (FCP) method is developed and implemented within the modified version of the method of partial retention of diatomic differential overlap (PRDDO/M). The explicit treatment of core electrons is replaced with a potential based on the actual core-valence integrals rather than upon an arbitrary model potential. The core-valence orthogonality requirement is replaced by an energy shift operator. PRDDO/M/FCP calculations exhibit good agreement with ab initio calculations with the same basis set, while reducing the computational cost significantly.

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Nonempirical wave functions for very large molecules. II. the PRDDO/M/FCP method

Abstract

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