Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis

Journal of Chemical Physics

Volumn 133, Issue 9, 2010, Pages

  Scribano, Yohann ^a   Lauvergnat, David M ^b   Benoit, David M ^c  

^a UNIVERSITÉ DE BOURGOGNE   (France)

^b UNIVERSITÉ PARIS SUD   (France)

^c UNIVERSITY OF ULM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANHARMONIC FREQUENCIES; BOUND STATE; CURVILINEAR COORDINATE; GENERALIZED CURVILINEAR COORDINATES; KINETIC-ENERGY OPERATOR; LARGE-AMPLITUDE MOTION; METHANOL MOLECULES; MODE COUPLING; MOLECULAR SYSTEMS; SELF-CONSISTENT FIELD; TORSIONAL FREQUENCY; TWO DIMENSIONAL MODEL; VIBRATIONAL CONFIGURATION-INTERACTION;

METHANOL;

EID: 77956449136     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3476468     Document Type: Article

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