The choice of basis set for calculations of linear and nonlinear optical properties of conjugated organic molecules in gas and in dielectric medium by the example of p-nitroaniline

Computational Materials Science

Volumn 38, Issue 3 SPEC. ISS., 2007, Pages 467-472

  Balakina, M Yu ^a   Nefediev, S E ^b  

^a A E ARBUZOV INSTITUTE OF ORGANIC AND PHYSICAL CHEMISTRY   (Russian Federation)

^b KAZAN NATIONAL RESEARCH TECHNOLOGICAL UNIVERSITY   (Russian Federation)

Author keywords

(Hyper)polarizability calculations; Ab initio calculations; Basis sets; Solvent effect

Indexed keywords

CHROMOPHORES; DIELECTRIC MATERIALS; NONLINEAR OPTICS; ORGANIC COMPOUNDS; POLARIZATION; SOLVENTS;

(HYPER)POLARIZABILITY CALCULATIONS; AB INITIO CALCULATIONS; BASIS SETS; SOLVENT EFFECT;

MATERIALS SCIENCE;

EID: 33845287967     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2005.05.011     Document Type: Article

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