Ab initio computation of molecular singlet-triplet energy differences using auxiliary field Monte Carlo

Roi Baer

doi:10.1016/S0009-2614(01)00723-0

Ab initio computation of molecular singlet-triplet energy differences using auxiliary field Monte Carlo

Roi Baer^*

^*Corresponding author for this work

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

4 Scopus citations

Abstract

A method for computing the singlet-triplet energy difference (STED) of molecules with nearly degenerate states is described. It is based on the shifted contour auxiliary field Monte Carlo, implemented with plane waves and pseudopotentials. Two additional critical elements are: a variational multireference approach, for treating non-dynamical correlation and direct correlated sampling of energy differences. Applications to the H-He-H and CH₂ systems are given, estimating STED of -14.3±0.1 and 9.8±0.3 kcal/mol, respectively. The overall accuracy is limited by the type of pseudopotential used, with preference to those based on generalized gradients.

Original language	English
Pages (from-to)	535-542
Number of pages	8
Journal	Chemical Physics Letters
Volume	343
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(01)00723-0
State	Published - 10 Aug 2001
Externally published	Yes

Bibliographical note

Funding Information:
This work was supported by Israel Science Foundation founded by the Israel Academy of Sciences and Humanities. I gratefully thank J.M.L. Martin and S. Shaik for their help and encouragement.

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10.1016/S0009-2614(01)00723-0

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abstract = "A method for computing the singlet-triplet energy difference (STED) of molecules with nearly degenerate states is described. It is based on the shifted contour auxiliary field Monte Carlo, implemented with plane waves and pseudopotentials. Two additional critical elements are: a variational multireference approach, for treating non-dynamical correlation and direct correlated sampling of energy differences. Applications to the H-He-H and CH2 systems are given, estimating STED of -14.3±0.1 and 9.8±0.3 kcal/mol, respectively. The overall accuracy is limited by the type of pseudopotential used, with preference to those based on generalized gradients.",

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AB - A method for computing the singlet-triplet energy difference (STED) of molecules with nearly degenerate states is described. It is based on the shifted contour auxiliary field Monte Carlo, implemented with plane waves and pseudopotentials. Two additional critical elements are: a variational multireference approach, for treating non-dynamical correlation and direct correlated sampling of energy differences. Applications to the H-He-H and CH2 systems are given, estimating STED of -14.3±0.1 and 9.8±0.3 kcal/mol, respectively. The overall accuracy is limited by the type of pseudopotential used, with preference to those based on generalized gradients.

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Ab initio computation of molecular singlet-triplet energy differences using auxiliary field Monte Carlo

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