General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions-Reference-Cited by-同舟云学术

General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

Published:2019-07-21 Issue:3 Volume:151 Page:034106
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Pokhilko Pavel¹^ORCID,Epifanovsky Evgeny²,Krylov Anna I.³^ORCID

Affiliation:

1. Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA

2. Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA

3. Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA and Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany

Funder

U.S. Department of Energy

Simons Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.5108762

Reference97 articles.

1. Spin-forbidden chemistry within the Breit-Pauli approximation

2. Spin-orbit coupling and intersystem crossing in molecules

3. Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

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