On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments-Reference-Cited by-同舟云学术

On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments

Published:2022 Issue:19 Volume:24 Page:11931-11944
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sánchez-Mansilla A.¹,Sousa C.²,Kathir R. K.³^ORCID,Broer R.³,Straatsma T. P.⁴⁵,de Graaf C.¹³⁶^ORCID

Affiliation:

1. Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Tarragona, Spain

2. Departament de Ciència de Materials i Química Física and Institut de Química Teòrica i Computacional, Universitat de Barcelona, Spain

3. Zernike Institute of Advanced Materials, University of Groningen, The Netherlands

4. National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6373, USA

5. Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, AL 35487-0336, USA

6. ICREA, Pg. Lluís Companys 23, Barcelona, Spain

Abstract

Two different approaches have been implemented to include the effect of dynamic electron correlation in the Non-Orthogonal Configuration Interaction for Fragments (NOCI-F) method.

Funder

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Ministerio de Ciencia y Tecnología

U.S. Department of Energy

Generalitat de Catalunya

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP00772J

Reference86 articles.

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