Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: Application to vibrational spectra

Journal of Chemical Physics

Volumn 131, Issue 1, 2009, Pages

  Rauhut, Guntram ^a   Hartke, Bernd ^b  

^a UNIVERSITY OF STUTTGART   (Germany)

^b UNIVERSITY OF KIEL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACCURATE ESTIMATION; ANALYTICAL DERIVATIVE; COMPUTATION TIME; CONFIGURATION-INTERACTION CALCULATIONS; FITTING OF PARAMETERS; FITTING PARAMETERS; FUNDAMENTAL MODES; HIGH-ORDER; LOCAL OPTIMIZATIONS; SEMI-EMPIRICAL MOLECULAR ORBITAL THEORY; TEST MOLECULES; THREE ORDERS OF MAGNITUDE; TOTAL ENERGY; VIBRATIONAL SCF;

MOLECULAR ORBITALS; POTENTIAL ENERGY SURFACES;

POTENTIAL ENERGY;

EID: 67650439357     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3160668     Document Type: Article

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