Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states-Reference-Cited by-同舟云学术

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Published:2021-02-21 Issue:7 Volume:154 Page:074108
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Scott Thais R.¹^ORCID,Oakley Meagan S.²^ORCID,Hermes Matthew R.¹^ORCID,Sand Andrew M.³^ORCID,Lindh Roland⁴^ORCID,Truhlar Donald G.²^ORCID,Gagliardi Laura¹^ORCID

Affiliation:

1. Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA

2. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA

3. Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, USA

4. Department of Chemistry—BMC, Organic Chemistry, Uppsala University, SE-75123 Uppsala, Sweden

Funder

National Science Foundation

Air Force Office of Scientific Research

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/am-pdf/10.1063/5.0039258

Reference44 articles.