Addressing an instability in unrestricted density functional theory direct dynamics simulations
Author:
Affiliation:
1. Department of Chemistry and Biochemistry Texas Tech University Lubbock Texas 79409
2. Department of Chemistry Indian Institute of Science Education and Research Pune 411008 India
Funder
Air Force Office of Scientific Research
Welch Foundation
National Science Foundation
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25604
Reference20 articles.
1. The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
2. Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory
3. Direct Chemical Dynamics Simulations
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