A scheme to interpolate potential energy surfaces and derivative coupling vectors without performing a global diabatization

Journal of Chemical Physics

Volumn 135, Issue 22, 2011, Pages

  Evenhuis, Christian ^a   Martnez, Todd J ^a  

^a STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS; ADIABATIC ENERGIES; COMPUTATIONAL EXPENSE; DIRECT DYNAMICS; NONADIABATIC MOLECULAR DYNAMICS; SMALL MOLECULES;

CALCULATIONS; COMPUTATIONAL CHEMISTRY; DYNAMICS; INTERPOLATION; MOLECULAR DYNAMICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

FLEXIBLE COUPLINGS;

EID: 83755182801     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3660686     Document Type: Article

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