Analytic cubic and quartic force fields using density-functional theory
نویسندگان
چکیده
منابع مشابه
Analytic cubic and quartic force fields using density-functional theory.
We present the first analytic implementation of cubic and quartic force constants at the level of Kohn-Sham density-functional theory. The implementation is based on an open-ended formalism for the evaluation of energy derivatives in an atomic-orbital basis. The implementation relies on the availability of open-ended codes for evaluation of one- and two-electron integrals differentiated with re...
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The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force fields, vibrational anharmonicity and rotationvibration coupling constants, and thermodynamic functions beyond the RRHO (rigid rotorharmonic oscillator) approxima...
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and Applied Analysis 3 In 2008, Gordji et al. 17 provided the solution as well as the stability of a mixed type cubic-quartic functional equation. We only mention here the papers 19, 32, 33 concerning the stability of the mixed type functional equations. In this paper, we deal with the following general cubic-quartic functional equation: f ( x ky ) f ( x − ky) k2(f(x y) f(x − y)) 2 ( 1 − k2 ) f...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4861003