Title: Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches

Journal Article · · Journal of Chemical Theory and Computation
ORCiD logo [1]; ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [4]
  1. School of Chemistry, University of Nottingham, Nottingham NG7 2RD, U.K.
  2. School of Chemistry, University of Nottingham, Nottingham NG7 2RD, U.K., Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 S Cass Avenue, Lemont, Illinois 60439, United States
  3. Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, United States
  4. School of Chemistry, University of Nottingham, Nottingham NG7 2RD, U.K., Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, Oslo N-0315, Norway
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Research Organization:
Univ. of Nottingham (United Kingdom)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
1813616
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 9 Vol. 17; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Basis sets
Chemical calculations
Energy
Excited states
Magnetic properties