Property-optimized Gaussian basis sets for molecular response calculations

Journal of Chemical Physics

Volumn 133, Issue 13, 2010, Pages

  Rappoport, Dmitrij ^a,b   Furche, Filipp ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL DERIVATIVE; BASIS FUNCTIONS; BASIS SETS; DENSITY FUNCTIONALS; FIRST-PRINCIPLES CALCULATION; GAUSSIAN BASIS SETS; HARTREE-FOCK; HYBRID DENSITY FUNCTIONAL THEORY; ICOSAHEDRAL FULLERENE; LANTHANIDES; LINEAR DEPENDENCE; MOLECULAR RESPONSE; MOLECULAR STATICS; NONLINEAR POLARIZABILITIES; POLARIZABILITIES; RESPONSE PROPERTIES; SECOND ORDERS; STATIC POLARIZABILITIES;

CALCULATIONS; ELECTRONIC STRUCTURE; MOLECULAR PHYSICS; OPTIMIZATION; RADON; RARE EARTH ELEMENTS;

DENSITY FUNCTIONAL THEORY;

EID: 79955703065     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3484283     Document Type: Article

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