Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

International Journal of Quantum Chemistry

Volumn 104, Issue 5, 2005, Pages 830-845

  Boese, A Daniel ^a   Klopper, Wim ^b   Martin, Jan M L ^c  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^b UNIVERSITY OF KARLSRUHE   (Germany)

^c WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

Anharmonic force fields; Density functional theory (DFT); Exchange correlation functionals; Gaussian basis sets; Thermodynamic functions

Indexed keywords

APPROXIMATION THEORY; ERROR ANALYSIS; HARMONIC ANALYSIS; PERTURBATION TECHNIQUES; POLARIZATION; PROBABILITY DENSITY FUNCTION;

ANHARMONIC FORCE FIELDS; EXCHANGE-CORRELATION FUNCTIONALS; GAUSSIAN BASIS SETS; THERMODYNAMIC FUNCTIONS;

QUANTUM THEORY;

EID: 24644495503     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20644     Document Type: Article

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