Open AccessNonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory
Author(s) -
Paul B. Calio,
Donald G. Truhlar,
Laura Gagliardi
Publication year - 2022
Publication title -
journal of chemical theory and computation
Language(s) - Uncategorized
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/acs.jctc.1c01048
Subject(s) - molecular dynamics , density functional theory , perturbation theory (quantum mechanics) , ab initio , complete active space , statistical physics , siesta (computer program) , physics , ab initio quantum chemistry methods , computational chemistry , chemistry , quantum mechanics , molecule , basis set
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