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- W2003011250 abstract "A simple coupling scheme between nonlocal Hartree−Fock exchange, gradient corrected local spin-density exchange, and the Pade approximated Vosko, Wilk, and Nusair correlation functional is reported. The combination of these functionals with the electrons kinetic and Coulomb repulsion terms yields a method that scales as ∼N3, where N is the number of basis functions, compared to ∼N7 for Gaussian-2 (G2) ab initio theory and ∼N4 and ∼N5 for Becke's B3LYP and Bx88/Bc95 density functional approaches. The reported method is denoted by HFS−BVWN, which stands for Hartree−Fock−Slater−Becke−Vosko−Wilk−Nusair. The results of HFS−BVWN/6-311+g(3df, p) computations on atoms of the first two rows of the periodic table, hydrogen−argon, and selected small molecules showed that the method underestimates atomic and molecular exchange-correlation (XC) energies by ∼ 0.13% and 0.14%, respectively. We demonstrated that the application of Dewar's atom equivalent scheme to atomic energies partially compensated for the errors in XC energies. Atom equivalents for hydrogen through chlorine, excluding the noble gases, were derived. In a data set comprised of 150 atomic and molecular species, the reported method achieved average absolute errors of 1.8 kcal/mol and 0.12 and 0.13 eV for room temperature heats of formation, ionization potentials, and electron affinities, respectively. The overall average absolute error of HFS−BVWN method, 2.5 kcal/mol, is thus within 0.5 kcal/mol from the corresponding accuracies of G2 and Bx88/Bc95 theories, 2 kcal/mol, and superior to the B3LYP (3.5 kcal/mol) and BLYP (3.9 kcal/mol) methods. The HFS−BVWN/6-311+g(3df, p) level of theory is much less computer intensive than the G2, B3LYP, and Bx88/Bc95 theories and, thus, may be applicable to larger molecular systems than those attainable by the latter approaches." @default.
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- W2003011250 date "1998-04-01" @default.
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- W2003011250 title "A Simple Coupling Scheme between Hartree−Fock and Local Spin-Density Functional Theories" @default.
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- W2003011250 doi "https://doi.org/10.1021/jp980707w" @default.
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