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Compliance approach to coupling between electronic and geometric structures of open and closed molecular systems
Authors:R F Nalewajski  D Błażewicz  J Mrozek
Institution:(1) Department of Theoretical Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Cracow, Poland
Abstract:
Keywords:Born-Oppenheimer approximation  Electronic-geometric Hessian  Closed systems  Compliant approach  Geometric representation of molecular states  Molecular equilibria  Open systems  Minimum-energy coordinates  Reactivity criteria  Structure relaxation in molecules  Theory of electronic structure  Thermodynamic potentials
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