Finite-basis-set optimized effective potential exchange-only method

Stanislav Ivanov; So Hirata; Rodney J. Barlett

doi:10.1063/1.1427712

Finite-basis-set optimized effective potential exchange-only method

Stanislav Ivanov, So Hirata, Rodney J. Barlett

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

Abstract

A general finite-basis-set formulation of the optimized effective potential (OEP) method is presented. This formulation can be viewed as a generalization of previous work. It is demonstrated numerically that when sufficiently large projection basis sets are used, the ground-state energies obtained from the basis-set formulations of the Hartree-Fock (HF) and of the OEP exchange-only methods are very close.

Original language	English (US)
Pages (from-to)	1269-1276
Number of pages	8
Journal	Journal of Chemical Physics
Volume	116
Issue number	4
DOIs	https://doi.org/10.1063/1.1427712
State	Published - Jan 22 2002
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1427712

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Finite-basis-set optimized effective potential exchange-only method

Abstract

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