Numerical evaluation of electron repulsion integrals for pseudoatomic orbitals and their derivatives

Journal of Chemical Physics

Volumn 130, Issue 12, 2009, Pages

  Toyoda, Masayuki ^a   Ozaki, Taisuke ^a  

^a JAPAN ADVANCED INSTITUTE OF SCIENCE AND TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC POSITIONS; DENSITY-FUNCTIONAL CALCULATIONS; ELECTRON REPULSION INTEGRALS; GAUSSIAN EXPANSIONS; MATHEMATICAL DERIVATIONS; NUMERICAL EVALUATIONS; NUMERICAL TESTS; PSEUDO-ATOMIC ORBITALS; REPULSION INTEGRALS; SCREENING EFFECTS; SPATIAL DAMPING;

CONVERGENCE OF NUMERICAL METHODS;

EID: 63649103475     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3082269     Document Type: Article

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