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 journalArticlepeer-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 languageAmerican English
Pages (from-to)535-542
Number of pages8
JournalChemical Physics Letters
Volume343
Issue number5-6
DOIs
StatePublished - 10 Aug 2001
Externally publishedYes

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.

Fingerprint

Dive into the research topics of 'Ab initio computation of molecular singlet-triplet energy differences using auxiliary field Monte Carlo'. Together they form a unique fingerprint.

Cite this