Publication Date

6-1-2020

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Ames Laboratory, Physics and Astronomy

OSTI ID+

1645122

Report Number

IS-J 10279

DOI

10.1016/j.comptc.2020.112877

Journal Title

Computational and Theoretical Chemistry

Volume Number

1185

First Page

112877

Abstract

We present numerical results of ground-state energies of 9 molecules in the well-established G2 molecule set given by the Gutzwiller conjugate gradient minimization (GCGM) method. The method, beyond the commonly used Gutzwiller approximation, was recently developed based on Gutzwiller variational wave functions. We find that compared to benchmark data given by full configuration interaction, GCGM total energies are reasonably well reproduced with the minimum basis set. To include the dynamical correlation beyond the minimal basis calculations, we adopt the local density approximation for the dynamical correlation energy E-c. By comparing the results with benchmark data given by experiments and large-basis configuration interaction, the GCGM total energies with E-c are in general better reproduced, but discrepancies are still observed for some dimers.

DOE Contract Number(s)

AC02-07CH11358; 21773132

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Tuesday, June 01, 2021

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