On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis

Journal of Computational Chemistry

Volumn 30, Issue 9, 2009, Pages 1379-1391

  Volkov, Anatoliy ^a   Koritsanszky, Tibor ^a   Chodkiewicz, Michal ^a   King, Harry F ^b  

^a MIDDLE TENNESSEE STATE UNIVERSITY   (United States)

^b UNIVERSITY AT BUFFALO   (United States)

Author keywords

Atomic charges; Bond critical points; Electron density; Gaussian basis set; Laplacian; QTAM; Slater basis set; Topological analysis

Indexed keywords

ATOMIC CHARGES; BOND CRITICAL POINTS; ELECTRON DENSITY; GAUSSIAN BASIS SET; LAPLACIAN; QTAM; SLATER BASIS SET; TOPOLOGICAL ANALYSIS;

ANGULAR MOMENTUM; ATOMS; CARRIER CONCENTRATION; CHEMICAL ANALYSIS; ELECTRON DENSITY MEASUREMENT; ELECTRONS; EQUATIONS OF STATE; LAPLACE TRANSFORMS; MOLECULAR ORBITALS; QUANTUM THEORY; WAVE FUNCTIONS;

SET THEORY;

ARTICLE; CHEMICAL MODEL; COMPUTER PROGRAM; COMPUTER SIMULATION; ELECTRON; QUANTUM THEORY;

COMPUTER SIMULATION; ELECTRONS; MODELS, CHEMICAL; QUANTUM THEORY; SOFTWARE;

EID: 67650178372     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21160     Document Type: Article

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