Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method

Journal of Chemical Physics

Volumn 137, Issue 20, 2012, Pages

  Maschio, Lorenzo ^a   Kirtman, Bernard ^b   Orlando, Roberto ^a   Rèrat, Michel ^c  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITY OF CALIFORNIA   (United States)

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

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANALYTICAL METHOD; ATOMIC COORDINATE; ATOMIC DISPLACEMENT; BASIS SETS; BERRY-PHASE APPROACH; FIRST-ORDER; GAUSSIANS; HARTREE-FOCK; INFRARED INTENSITY; LARGE UNIT CELL; NUMERICAL DIFFERENTIATION; PERTURBATION EQUATION; RAMAN INTENSITIES; THREE DIMENSIONS; WAVE VECTOR;

CRYSTALLOGRAPHY; DIFFERENTIATION (CALCULUS);

ELECTRIC FIELDS;

EID: 84870508359     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4767438     Document Type: Article

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