Mixed Basis Sets for Atomic Calculations
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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ژورنال
عنوان ژورنال: Atoms
سال: 2019
ISSN: 2218-2004
DOI: 10.3390/atoms7030092