The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

Journal of Computational Chemistry

Volumn 25, Issue 6, 2004, Pages 888-897

  Pascale, F ^a   Zicovich Wilson, C M ^b   Lopez Gejo F ^c   Civalleri, B ^c   Orlando, R ^d   Dovesi, R ^c,e  

^a SORBONNE UNIVERSITÉ   (France)

^b UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

^c UNIVERSITY OF TURIN   (Italy)

^d UNIVERSITY OF EASTERN PIEDMONT   (Italy)

^e INFM   (Italy)

Author keywords

A quartz; CRYSTAL code; Crystalline compounds; Vibrational frequencies

Indexed keywords

APPROXIMATION THEORY; CONVERGENCE OF NUMERICAL METHODS; GRADIENT METHODS; INTEGRATION; MATRIX ALGEBRA; OPTIMIZATION; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; QUARTZ;

CRYSTALLINE COMPOUNDS; DENSITY FUNCTIONAL PERTURBATION THEORY METHOD; EXCHANGE CORRELATION POTENTIAL; HESSIAN MATRIX; LOCAL DENSITY APPROXIMATION; PLANE WAVE BASIS SET; VIBRATIONAL FREQUENCIES;

CRYSTALLINE MATERIALS;

EID: 1942454763     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20019     Document Type: Article

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