Towards converging non-adiabatic direct dynamics calculations using frozen-width variational Gaussian product basis functions

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Mendive Tapia, David ^a   Lasorne, Benjamin ^b   Worth, Graham A ^c   Robb, Michael A ^a   Bearpark, Michael J ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b UNIVERSITÉ DE MONTPELLIER   (France)

^c UNIVERSITY OF BIRMINGHAM   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS FUNCTIONS; BENCHMARK SYSTEM; COMPUTATIONAL COSTS; CONICAL INTERSECTION; DIRECT DYNAMICS; ELECTRONIC EXCITED STATE; FULVENE; GAUSSIANS; GRID-BASED; MOLECULAR POTENTIAL ENERGIES; NON-ADIABATIC; ON THE FLIES; POPULATION TRANSFER; QUANTUM DYNAMICS CALCULATIONS; RADIATIONLESS DECAY; SPATIAL EXTENT; TIME-SCALES; TRAJECTORY SURFACE HOPPING; WAVE-PACKET MOTION;

DYNAMICS; QUANTUM CHEMISTRY;

GAUSSIAN DISTRIBUTION;

EID: 84871180781     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4765087     Document Type: Article

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