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Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections

Cornell Affiliated Author(s)

Author

Y. Yao
E. Giner
Tyler Anderson
J. Toulouse
C.J. Umrigar

Abstract

The semistochastic heat-bath configuration interaction method is a selected configuration interaction plus perturbation theory method that has provided near-full configuration interaction (FCI) levels of accuracy for many systems with both single- and multi-reference character. However, obtaining accurate energies in the complete basis-set limit is hindered by the slow convergence of the FCI energy with respect to basis size. Here, we show that the recently developed basis-set correction method based on range-separated density functional theory can be used to significantly speed up basis-set convergence in SHCI calculations. In particular, we study two such schemes that differ in the functional used and apply them to transition metal atoms and monoxides to obtain total, ionization, and dissociation energies well converged to the complete-basis-set limit within chemical accuracy. © 2021 Author(s).

Date Published

Journal

Journal of Chemical Physics

Volume

155

Issue

20

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85120741658&doi=10.1063%2f5.0072296&partnerID=40&md5=aa1a6004c18a394b7cb4ea2a8e528a61

DOI

10.1063/5.0072296

Group (Lab)

Cyrus Umrigar Group

Funding Source

ACI-1445606
ACI-1547580
1445606
FA9550-18-1-0095

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