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Journal of Physical Chemistry A

Volumn 111, Issue 8, 2007, Pages 1554-1561

Comparison of DFT methods for molecular orbital eigenvalue calculations

(2) Zhang, Gang a Musgrave, Charles B a

a Stanford University (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GENERALIZED GRADIENT APPROXIMATION (GGA); KOHN-SHAM HIGHEST OCCUPIED MOLECULAR ORBITAL (HOMO); LOCAL SPIN DENSITY APPROXIMATION (LSDA); LOWEST UNOCCUPIED MOLECULAR ORBITAL (LUMO);

DENSITY FUNCTIONAL THEORY; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON AFFINITY; ELECTRON ENERGY LEVELS; EXCITATION ENERGY;

MOLECULAR ORBITALS;

EID: 33947413134 PISSN: 10895639 EISSN: None Source Type: Journal
DOI: 10.1021/jp061633o Document Type: Article

Times cited : (739)

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