The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme

Journal of Chemical Physics

Volumn 131, Issue 21, 2009, Pages

  Ferrero, Mauro ^a   Civalleri, Bartolomeo ^a   Ŕrat, 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

[No Author keywords available]

Indexed keywords

BASIS SETS; BIREFRINGENCE INDEX; BULK STRUCTURE; CRYSTALLINE STRUCTURE; CRYSTALLINE UREA; CUT OUT; DIELECTRIC CONSTANTS; DIFFUSE FUNCTIONS; EXPERIMENTAL VALUES; FIRST HYPERPOLARIZABILITIES; GENERALIZED GRADIENT APPROXIMATIONS; HARTREE-FOCK; HYBRID METHOD; MOLECULAR CALCULATIONS; NON-LINEAR OPTICAL PROPERTIES; PERIODIC AB INITIO CALCULATIONS; PLANAR CONFORMATIONS; POLARIZATION FUNCTIONS; SECOND HARMONIC GENERATION; SECOND SUSCEPTIBILITY; STATE EFFECTS; STATIC POLARIZABILITIES; TENSOR COMPONENTS; TRIPLE-ZETA QUALITY;

BIREFRINGENCE; CRYSTALLINE MATERIALS; METABOLISM; MOLECULAR ORBITALS; MOLECULES; NONLINEAR OPTICS; SURFACE STRUCTURE; TENSORS; UREA;

DENSITY FUNCTIONAL THEORY;

EID: 72049116061     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3267861     Document Type: Article

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