An adaptive potential energy surface generation method using curvilinear valence coordinates

Journal of Chemical Physics

Volumn 136, Issue 22, 2012, Pages

  Richter, F ^a   Carbonniere, P ^a   Dargelos, A ^a   Pouchan, C ^a  

^a Technopole Helioparc   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADAPTIVE APPROACH; ADAPTIVE POTENTIAL; BORN-OPPENHEIMER POTENTIAL ENERGY SURFACES; COMPUTATIONAL SAVINGS; ENERGY RANGES; ENERGY SURFACE; GENERATION METHOD; LINEAR SCALING; MIDINFRARED; MOLECULAR SIZE; MULTIMODES; POLYATOMIC MOLECULES; SAMPLING GRIDS; SEMI-RIGID; VIBRATIONAL CALCULATIONS;

POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

MOLECULES;

EID: 84866943418     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4724305     Document Type: Article

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