Electron number distribution functions from molecular wavefunctions. Version 2

Computer Physics Communications

Volumn 185, Issue 10, 2014, Pages 2663-2682

  Francisco, E ^a   Martin Pendas A ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

Author keywords

Chemical bonding theory; Electron probability distribution; Molecular wave function; Quantum theory of atoms in molecules

Indexed keywords

ALGORITHMS; CHEMICAL BONDS; DISTRIBUTION FUNCTIONS; ELECTRONIC PROPERTIES; ELECTRONS; FORTRAN (PROGRAMMING LANGUAGE); LINEAR SYSTEMS; MOLECULAR ORBITALS; MOLECULES; OPEN SOURCE SOFTWARE; PROBLEM ORIENTED LANGUAGES; QUANTUM COMPUTERS; STORAGE ALLOCATION (COMPUTER); WAVE FUNCTIONS;

APPROXIMATE CALCULATIONS; CATALOGUE IDENTIFIERS; CHEMICAL BONDING THEORY; DYNAMIC CLASSIFICATION; DYNAMIC MEMORY ALLOCATION; MOLECULAR WAVE FUNCTIONS; QUANTUM THEORY OF ATOMS IN MOLECULES; SLATER DETERMINANTS;

PROBABILITY DISTRIBUTIONS;

EID: 84904760141     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2014.05.009     Document Type: Article

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