Efficient and accurate expansion methods for molecules in local density models

B. Delley; Donald E Ellis

doi:10.1063/1.443168

Efficient and accurate expansion methods for molecules in local density models

B. Delley^*, Donald E Ellis

^*Corresponding author for this work

Physics and Astronomy

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

431 Scopus citations

Abstract

The effects of truncation of the effective Hamiltonian of local density theory through shape approximations to the molecular charge density are examined. A self-consistent multicenter-multipolar (SCM) representation of the density is introduced, which allows calculation of the Coulomb and exchange-correlation potentials to any desired level of precision. The related question of quality of wave function expansion bases required to reproduce spectra and densities with chemical accuracy is explored. The efficiency and accuracy of the SCM approach are verified by applications to O₂ and CO; results are given for the metal cluster compound Ru₃(CO) ₁₂.

Original language	English (US)
Pages (from-to)	1949-1960
Number of pages	12
Journal	The Journal of Chemical Physics
Volume	76
Issue number	4
DOIs	https://doi.org/10.1063/1.443168
State	Published - Jan 1 1982

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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AB - The effects of truncation of the effective Hamiltonian of local density theory through shape approximations to the molecular charge density are examined. A self-consistent multicenter-multipolar (SCM) representation of the density is introduced, which allows calculation of the Coulomb and exchange-correlation potentials to any desired level of precision. The related question of quality of wave function expansion bases required to reproduce spectra and densities with chemical accuracy is explored. The efficiency and accuracy of the SCM approach are verified by applications to O2 and CO; results are given for the metal cluster compound Ru3(CO) 12.

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