Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method

Journal of Computational Chemistry

Volumn 25, Issue 15, 2004, Pages 1858-1864

  Witek, Henryk A ^a   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

Self consistent charge density functional tight binding method; Vibrational frequencies

Indexed keywords

MOLECULAR ORBITALS; TIGHT-BINDING METHOD; VALENCE ELECTRONS; VIBRATIONAL FREQUENCIES;

APPROXIMATION THEORY; COMPUTATIONAL METHODS; HARMONIC ANALYSIS; NATURAL FREQUENCIES; PROBABILITY DENSITY FUNCTION; PROBLEM SOLVING;

MOLECULAR VIBRATIONS;

EID: 8344239617     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20112     Document Type: Article

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