Subshell fitting of relativistic atomic core electron densities for use in QTAIM analyses of ECP-based wave functions

Journal of Physical Chemistry A

Volumn 115, Issue 45, 2011, Pages 12879-12894

  Keith, Todd A ^a   Frisch, Michael J ^b  

^a Semichem Inc   (United States)

^b GAUSSIAN INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOM IN A MOLECULE; ATOMIC CORE; ATOMIC ELECTRON DENSITY DISTRIBUTION; ATOMS IN MOLECULES; CORE DENSITIES; CORE ELECTRONS; CRITICAL POINTS; DENSITY FUNCTIONAL THEORY CALCULATIONS; EFFECTIVE CORE POTENTIAL; ELECTRON DENSITIES; ELECTRON-DENSITY TOPOLOGY; GAUSSIAN BASIS SETS; GAUSSIAN FUNCTIONS; LARGE-CORE; LIMITING CASE; LINEAR COMBINATIONS; LOCALIZED ELECTRONS; MOLECULAR WAVE FUNCTIONS; NEUTRAL ATOMS; NONRELATIVISTIC; NUCLEAR POSITIONS; PERIODIC TABLE; QUANTUM THEORY OF ATOMS IN MOLECULES; SUBSHELLS;

ATOMS; CARRIER CONCENTRATION; DENSITY FUNCTIONAL THEORY; ELECTRON DENSITY MEASUREMENT; HAMILTONIANS; MOLECULES; SANDWICH STRUCTURES; WAVE FUNCTIONS;

ELECTRONS;

EID: 80855150835     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2040086     Document Type: Article

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