Optimal Composition of Atomic Orbital Basis Sets for Recovering Static Correlation Energies
نویسندگان
چکیده
منابع مشابه
Atomic Orbital Basis Sets for Molecular Interactions
In preparation for computational work with molecular orbitals written as linear combinaions of atomic orbitals, for first and second row atoms, we have developed a general procedure to parametrize linear combinations of Gaussian orbitals. We used a Gaussian transform, and a Gauss-Legendre quadrature, to express hydrogenic orbitals (with the correct long-range dependence for collisions) as contr...
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Auxiliary basis sets specifically matched to the correlation consistent cc-pVnZ-PP, ccpwCVnZ-PP, aug-cc-pVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (used in conjunction with pseudopotentials) for the 5d transition metal elements Hf-Pt have been optimized for use in density fitting second-order Møller-Plesset perturbation theory and other correlated ab initio methods. Calculations of the sec...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2014
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp500686m