Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties

Journal of Chemical Physics

Volumn 125, Issue 12, 2006, Pages

  Kongsted, Jacob ^a   Christiansen, Ove ^a  

^a AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; FORMALDEHYDE; GROUND STATE; HARMONIC ANALYSIS; LATTICE VIBRATIONS; WAVE EQUATIONS;

DERIVATIVE FORCE FIELDS; ELECTRONIC STATES; MOLECULAR SYSTEMS; VIBRATIONAL SELF CONSISTENT FIELD (VSCF); WAVE FUNCTIONS;

MOLECULAR DYNAMICS;

EID: 33749249720     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2352734     Document Type: Article

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