An Environmental Pseudopotential Approach to Molecular Interactions: Implementation in MOLPRO

Journal of Computational Chemistry

Volumn 24, Issue 16, 2003, Pages 2075-2082

  Valderrama, E ^a   Wheatley, R J ^a  

^a UNIVERSITY OF NOTTINGHAM   (United Kingdom)

Author keywords

Chalcogenide anions; Charge density overlap; Density functional theory; Dipole polarizability; Exchange repulsion energy; Halide anions; In crystal interactions; Solvent effects

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; COMPUTATIONAL METHODS; ELECTROSTATICS; GROUND STATE; NEGATIVE IONS; PROBABILITY DENSITY FUNCTION;

CHARGE-DENSITY OVERLAPS; DIPOLE POLARIZABILITIES;

MOLECULAR DYNAMICS;

EID: 0242579149     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10353     Document Type: Article

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