Basis set convergence on optical rotation DFT calculations

Chemical Physics Letters

Volumn 494, Issue 4-6, 2010, Pages 170-173

  Campos, C T ^a   Jorge, F E ^a   Silva, T P ^a   Coppo, M R ^a  

^a FEDERAL UNIVERSITY OF ESPÍRITO SANTO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CALCULATED VALUES; CHIRAL MOLECULE; COMPLETE BASIS SET LIMIT; DFT CALCULATION; DIRECT CALCULATION; EQUILIBRIUM GEOMETRIES; EXTRAPOLATION SCHEMES; FREQUENCY DEPENDENT; GAUSSIAN BASIS SETS; HIERARCHICAL SEQUENCES; POLARIZATION FUNCTIONS; REFERENCE VALUES; SYSTEMATIC STUDY;

OPTICAL ROTATION; ROTATION;

ELECTRIC CIRCUIT BREAKERS;

EID: 77955308109     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.06.031     Document Type: Article

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