The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the CRYSTAL code

Journal of Computational Chemistry

Volumn 29, Issue 9, 2008, Pages 1450-1459

  Perrero, Mauro ^a   Rérat, Michel ^b   Orlando, Roberto ^c   Dovesi, Roberto ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

^c UNIVERSITY OF EASTERN PIEDMONT   (Italy)

Author keywords

Ab initio; CPHF; Gaussian basis sets; Lithium fluoride; Periodic calculations

Indexed keywords

AGGLOMERATION; CODES (SYMBOLS); COMPUTATIONAL METHODS; NUMERICAL METHODS; POLARIZATION; THREE DIMENSIONAL;

AB-INITIO; GAUSSIAN BASIS SETS; LITHIUM FLUORIDE; PERIODIC CALCULATIONS;

CRYSTAL STRUCTURE;

FLUORIDE; LITHIUM DERIVATIVE; LITHIUM FLUORIDE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CRYSTALLIZATION; ELECTRICITY; ELECTRON; QUANTUM THEORY;

COMPUTER SIMULATION; CRYSTALLIZATION; ELECTRONS; ELECTROSTATICS; FLUORIDES; LITHIUM COMPOUNDS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 44449178442     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20905     Document Type: Article

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