Harmonic vibrational frequency scaling factors for the new NDDO Hamiltonians: RM1 and PM6

Molecular Physics

Volumn 105, Issue 19-22, 2007, Pages 2597-2605

  Fekete, Z A ^a   Hoffmann, E A ^a   Kortvlyesi T ^a   Penke, B ^a  

^a UNIVERSITY OF SZEGED   (Hungary)

Author keywords

Multivariate analysis; Scaled quantum mechanics; Semiempirical molecular orbital methods; Semiempirical parametrization; Vibrational frequencies

Indexed keywords

HAMILTONIANS; HARMONIC ANALYSIS; MOLECULAR ORBITALS;

MULTI-LINEAR FITTING; MULTIVARIATE ANALYSIS; SCALED QUANTUM MECHANICS; SEMIEMPIRICAL MOLECULAR ORBITAL METHODS; SEMIEMPIRICAL PARAMETRIZATION;

VIBRATIONAL SPECTRA;

EID: 38849112737     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970701598089     Document Type: Article

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