A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons

Franklin B. Brown; Donald G. Truhlar

doi:10.1016/0009-2614(85)85234-9

A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons

Franklin B. Brown, Donald G. Truhlar

Chemistry (Twin Cities)

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161 Scopus citations

Abstract

We show that large-basis-set configuration interaction calculations including all single and double excitations from a complete-active-space optimized by MCSCF methods recover an approximately constant fraction of the external correlation energy. Therefore, by scaling this contribution to the energy, more accurate potential energy curves, barrier heights to chemical reactions, and potential energy surfaces can be calculated.

Original language	English (US)
Pages (from-to)	307-313
Number of pages	7
Journal	Chemical Physics Letters
Volume	117
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(85)85234-9
State	Published - Jun 21 1985

Bibliographical note

Funding Information:
for stimulating analysis end for advrce and to Rozeanne StecMer for assistance with the calculations. This work was supported in part by the National Science Foundation under grant no. CHES3-17944.

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abstract = "We show that large-basis-set configuration interaction calculations including all single and double excitations from a complete-active-space optimized by MCSCF methods recover an approximately constant fraction of the external correlation energy. Therefore, by scaling this contribution to the energy, more accurate potential energy curves, barrier heights to chemical reactions, and potential energy surfaces can be calculated.",

author = "Brown, {Franklin B.} and Truhlar, {Donald G.}",

note = "Funding Information: for stimulating analysis end for advrce and to Rozeanne StecMer for assistance with the calculations. This work was supported in part by the National Science Foundation under grant no. CHES3-17944.",

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T1 - A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons

AU - Brown, Franklin B.

AU - Truhlar, Donald G.

N1 - Funding Information: for stimulating analysis end for advrce and to Rozeanne StecMer for assistance with the calculations. This work was supported in part by the National Science Foundation under grant no. CHES3-17944.

PY - 1985/6/21

Y1 - 1985/6/21

N2 - We show that large-basis-set configuration interaction calculations including all single and double excitations from a complete-active-space optimized by MCSCF methods recover an approximately constant fraction of the external correlation energy. Therefore, by scaling this contribution to the energy, more accurate potential energy curves, barrier heights to chemical reactions, and potential energy surfaces can be calculated.

AB - We show that large-basis-set configuration interaction calculations including all single and double excitations from a complete-active-space optimized by MCSCF methods recover an approximately constant fraction of the external correlation energy. Therefore, by scaling this contribution to the energy, more accurate potential energy curves, barrier heights to chemical reactions, and potential energy surfaces can be calculated.

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JO - Chemical Physics Letters

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A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons

Abstract

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