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Title: 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

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]
+ Show Author Affiliations
  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
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1542533
Grant/Contract Number:  
SC0018910
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 3; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Pokhilko, Pavel, Epifanovsky, Evgeny, and Krylov, Anna I. 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. United States: N. p., 2019. Web. doi:10.1063/1.5108762.
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Pokhilko, Pavel, Epifanovsky, Evgeny, & Krylov, Anna I. 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. United States. doi:10.1063/1.5108762.
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Pokhilko, Pavel, Epifanovsky, Evgeny, and Krylov, Anna I. Sun . "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". United States. doi:10.1063/1.5108762.
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@article{osti_1542533,
title = {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},
author = {Pokhilko, Pavel and Epifanovsky, Evgeny and Krylov, Anna I.},
abstractNote = {},
doi = {10.1063/1.5108762},
journal = {Journal of Chemical Physics},
number = 3,
volume = 151,
place = {United States},
year = {2019},
month = {7}
}
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DOI:  10.1063/1.5108762
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