DAMQT: A package for the analysis of electron density in molecules

Computer Physics Communications

Volumn 180, Issue 9, 2009, Pages 1654-1660

  López, Rafael ^a   Rico, Jaime Fernández ^a   Ramírez, Guillermo ^a   Ema, Ignacio ^a   Zorrilla, David ^b  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^b UNIVERSITY OF CÁDIZ   (Spain)

Author keywords

Density deformations; Electric field; Electron density; Electrostatic potential; Hellmann Feynman forces

Indexed keywords

ANALYTICAL FUNCTIONS; ATOMIC FRAGMENTS; ATOMS IN MOLECULES; BASIS FUNCTIONS; BINARY FILES; CARTESIANS; CATALOGUE IDENTIFIERS; CONTRACTED FUNCTIONS; DEFORMATION CRITERIA; DENSITY DEFORMATIONS; DISTRIBUTED PROGRAM; ELECTRON DENSITIES; ELECTRON DENSITY; ELECTROSTATIC POTENTIAL; ELECTROSTATIC POTENTIALS; FAST COMPUTATION; FORTRAN 90; GAUSSIAN FUNCTIONS; HELLMANN-FEYNMAN FORCES; HTML FILES; IRELAND; MOLECULAR DEFORMATIONS; MOLECULAR DENSITY; MOLECULAR ELECTRON DENSITY; OPERATING SYSTEMS; PIECE-WISE; PROGRAMMING LANGUAGE; RUNNING TIME; SOLUTION METHODS; SPHERICAL HARMONICS; STRUCTURAL CHEMISTRY; SYSTEM SIZE; TEST DATA;

ATOMS; CARRIER CONCENTRATION; DEFORMATION; ELECTRIC FIELDS; ELECTRON DENSITY MEASUREMENT; FORTRAN (PROGRAMMING LANGUAGE); FUNCTION EVALUATION; HARMONIC ANALYSIS; INTERNET; MARKUP LANGUAGES; MOLECULES; SPHERES; TEST FACILITIES; WINDOWS OPERATING SYSTEM;

ELECTRONS;

EID: 68849089688     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2009.03.004     Document Type: Article

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