Performance of the Vienna ab initio simulation package (VASP) in chemical applications

Journal of Molecular Structure: THEOCHEM

Volumn 624, Issue 1-3, 2003, Pages 37-45

  Sun, Guangyu ^a,d   Kürti, Jenö ^a,b   Rajczy, Péter ^b   Kertesz, Miklos ^a   Hafner, Jürgen ^c   Kresse, Georg ^c  

^a GEORGETOWN UNIVERSITY   (United States)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^c UNIVERSITY OF VIENNA   (Austria)

^d NATIONAL CANCER INSTITUTE   (United States)

Author keywords

Density functional theory; Solid state; Testing density functionals and basis sets; Torsional potential; Vienna ab initio simulation package

Indexed keywords

1,3 BUTADIENE; ACETYLENE; BENZENE; BIPHENYL DERIVATIVE; CARBON; CARBON MONOXIDE; ETHANE; ETHYLENE; FLUORINE; GRAPHENE; HEXATRIENE; NAPHTHALENE; NITROGEN; ORGANIC COMPOUND; OXYGEN; POLYACETYLENE DERIVATIVE; POLYETHYLENE; POLYMER; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BOND; DENSITY; GEOMETRY; SIMULATION; SOLID STATE; SURFACE PROPERTY; VIBRATION;

EID: 0037466302     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00733-9     Document Type: Article

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