Approaching the Hartree–Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets
نویسندگان
چکیده
منابع مشابه
Auxiliary Basis Sets for Grid-Free Density Functional Theory
Density functional theory(DFT) has gained popularity because it can frequently give accurate energies and geometries. The evaluation of DFT integrals in a fully analytical manner is generally impossible; thus, most implementations use numerical quadrature over grid points. The grid-free approaches were developed as a viable alternative based upon the resolution of the identity (RI). Of particul...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2017
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.7b00140