Multiconfiguration electron density function for the ATSP2K-package

Computer Physics Communications

Volumn 181, Issue 2, 2010, Pages 426-439

  Borgoo, A ^a   Scharf, O ^b   Gaigalas, G ^c   Godefroid, M ^b  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^b UNIVERSITÉ LIBRE DE BRUXELLES   (Belgium)

^c VILNIUS UNIVERSITY   (Lithuania)

Author keywords

Density matrix; Electron density; Multiconfiguration wave functions; Natural orbitals

Indexed keywords

ACTIVE ORBITALS; AMD OPTERON; ANGULAR MOMENTUM THEORY; APRIORI; ASSOCIATED MEMORIES; BREIT-PAULI APPROXIMATION; CATALOGUE IDENTIFIERS; CLOSED SHELLS; CLUSTER PLATFORMS; COMPLETE ACTIVE SPACE; CONFIGURATION INTERACTIONS; CONFIGURATION STATE FUNCTIONS; DATA TYPE; DENSITY FUNCTIONS; DENSITY MATRIX; DENSITY OPERATORS; DIAGONALIZATIONS; DISK SPACE; DISTRIBUTED PROGRAM; DUAL-CORE; ELECTRON DENSITIES; ELECTRON-DENSITY FUNCTION; ELECTRONIC DENSITY; EXCITATION OPERATORS; EXPECTATION VALUES; FORTRAN 90; GRAPHICAL TECHNIQUE; IRELAND; LARGE-SCALE CALCULATION; LINUX DISTRIBUTIONS; MATRIX ELEMENTS; MULTICONFIGURATION; MULTICONFIGURATION HARTREE-FOCK; MULTICONFIGURATION WAVE FUNCTIONS; NATURAL ORBITALS; OPEN-SHELL; OPERATING SYSTEMS; ORBITALS; ORTHONORMAL; PORTLAND GROUPS; PROGRAMMING LANGUAGE; PROGRAMMING STYLES; QUASISPIN; RADIAL ELECTRON DENSITY; RED HATS; RUNNING TIME; SECOND QUANTIZATION; SOLUTION METHODS; SPHERICAL SYMMETRY; SUBPROGRAMS; SUBSHELLS; SYMMETRIC FUNCTIONS; SYSTEM SOFTWARES; TEST DATA; WAVE-FUNCTION EXPANSION;

ANGULAR MOMENTUM; ATOMS; CARRIER CONCENTRATION; COMPUTER OPERATING SYSTEMS; COMPUTER SOFTWARE SELECTION AND EVALUATION; CORROSION PREVENTION; ELECTRON DENSITY MEASUREMENT; ELECTRON TRANSITIONS; ELECTRONIC DENSITY OF STATES; FLUORINE CONTAINING POLYMERS; FORTRAN (PROGRAMMING LANGUAGE); MATRIX ALGEBRA; PROGRAM COMPILERS; SOLAR CONCENTRATORS; SPHERES; SPIN DYNAMICS; TEST FACILITIES; WAVE FUNCTIONS;

FUNCTION EVALUATION;

EID: 70450223688     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2009.10.014     Document Type: Article

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