Accelerated pseudospectral basis in density functional calculations
نویسندگان
چکیده
منابع مشابه
Basis Set Effects in Density Functional Calculations and BSSEcorrected on the Molybdate-Phosphonic acid Complex
In this research, this possibility was investigated the relative stablilty geometry and bindingenergies of the hydrogen bonds of Molybdate-Phosphonic Acid (MPA) complex in gas phase onthe basis of result of ab initio and DFT calculations. Three DFT methods have been applied forcalculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets:D95** and 6-31+G(d,p) for hy...
متن کاملNewly developed basis sets for density functional calculations
Optimized contracted Gaussian basis sets of double-zeta valence polarized (DZVP) quality for first-row transition metals are presented. The DZVP functions were optimized using the PWP86 generalized gradient approximation (GGA) functional and the B3LYP hybrid functional. For a careful analysis of the basis sets performance the transition metal atoms and cations excitation energies were calculate...
متن کاملbasis set effects in density functional calculations and bssecorrected on the molybdate-phosphonic acid complex
in this research, this possibility was investigated the relative stablilty geometry and bindingenergies of the hydrogen bonds of molybdate-phosphonic acid (mpa) complex in gas phase onthe basis of result of ab initio and dft calculations. three dft methods have been applied forcalculations are b3lyp, bp86 and b3pw91 that have been studied in two series of basis sets:d95** and 6-31+g(d,p) for hy...
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We have developed an all-electron density-functional ~AE-DF! program using the Mexican hat wavelet. The AE-DF program is applied to the ab initio all-electron calculations of small molecules as prototype systems, and the construction scheme of multiresolution support spheres is used to optimize the computational efficiency. Convergences are systematically demonstrated as a function of the numbe...
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An efficient and reasonably accurate grid, designated SG-1, is proposed for use in density functional calculations. Defined for all atoms from H to Ar, SC&I is recommended as a standard grid, analogous to the various standard basis sets which are used in contemporary quantum chemistry. In calculations on systems of moderate size, the differences between SCI and very large grids are of the order...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2017
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.25573