Rapid anharmonic vibrational corrections derived from partial Hessian analysis

Journal of Chemical Physics

Volumn 136, Issue 22, 2012, Pages

  Hanson Heine, Magnus W D ^a   George, Michael W ^a   Besley, Nicholas A ^a  

^a UNIVERSITY OF NOTTINGHAM   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; ANHARMONIC FREQUENCIES; COMPUTATIONAL COSTS; HERMITE METHOD; HESSIAN ANALYSIS; MODEL PEPTIDES; MOLECULAR SYSTEMS; NORMAL MODES; ORGANIC MOLECULES; SECOND ORDERS; SI(1 0 0); STRETCHING REGION; VIBRATIONAL ANALYSIS; VIBRATIONAL CORRECTIONS; VIBRATIONAL MODES; VIBRATIONAL PERTURBATION THEORY; VIBRATIONAL PROPERTIES;

POLYCYCLIC AROMATIC HYDROCARBONS; QUANTUM THEORY;

COST REDUCTION;

EID: 84866914737     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4727853     Document Type: Article

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