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Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [2];  [3];  [2];  [4];  [5];  [1]
  1. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States
  2. Theoretische Chemie, Physikalisch Chemisches Institut, Ruprecht-Karls Universität Heidelberg, D-69120 Heidelberg, Germany
  3. ISMO, Institut des Sciences Moléculaires d’Orsay─UMR 8214 CNRS/Université Paris-Saclay, F-91405 Orsay, France
  4. Université Paris-Saclay, CNRS, Institut de Chimie Physique UMR8000, Orsay 91405, France
  5. Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
FG02-05ER15694
OSTI ID:
1977939
Journal Information:
Journal of Chemical Theory and Computation, Vol. 18, Issue 8; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

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