Approaching the Basis Set Limit in Density Functional Theory Calculations Using Dual Basis Sets without Diagonalization

Journal of Physical Chemistry A

Volumn 108, Issue 15, 2004, Pages 3206-3210

  Liang, WanZhen ^a,b   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); DENSITY MATRIX; GAUSSIAN ATOMIC ORBITALS; MOLECULAR ORBITALS;

APPROXIMATION THEORY; ELECTRON ENERGY LEVELS; HAMILTONIANS; MATHEMATICAL OPERATORS; NONLINEAR EQUATIONS; PROBABILITY DENSITY FUNCTION;

MOLECULAR DYNAMICS;

EID: 2342650229     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0374713     Document Type: Article

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