Assessing the accuracy of some popular DFT methods for computing harmonic vibrational frequencies of water clusters

Journal of Chemical Physics

Volumn 143, Issue 21, 2015, Pages

  Howard, J Coleman ^a   Enyard, Jordan D ^a   Tschumper, Gregory S ^a  

^a UNIVERSITY OF MISSISSIPPI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DISPERSIONS; HARMONIC ANALYSIS;

CCSD; COMPLETE BASIS SET LIMIT; DENSITY FUNCTIONAL THEORY METHODS; DOUBLE DISPERSIONS; FUNCTIONALS; HARMONIC FREQUENCY; HARMONIC VIBRATIONAL FREQUENCIES; HEXAMERS; REFERENCE VALUES; WATER CLUSTER;

ISOMERS;

EID: 84949009098     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4936654     Document Type: Article

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