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首页> 外文期刊>Journal of chemical theory and computation: JCTC >Efficient Diffuse Basis Sets for Density Functional Theory
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Efficient Diffuse Basis Sets for Density Functional Theory

机译:密度泛函理论的有效扩散基础集

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Eliminating all but the s and p diffuse functions on the non-hydrogenic atoms and all diffuse functions on the hydrogen atoms from the aug-cc-pV(x+d)Z basis sets of Dunning and co-workers, where x = D, T, Q,..., yields the previously proposed "minimally augmented" basis sets, called maug-cc-pV(x+d)Z. Here, we present extensive and systematic tests of these basis sets for density functional calculations of chemical reaction barrier heights, hydrogen bond energies, electron affinities, ionization potentials, and atomization energies. The tests show that the maug-cc-pV(x+d)Z basis sets are as accurate as the aug-cc-pV(x+d)Z ones for density functional calculations, but the computational cost savings are a factor of about two to seven.
机译:从Dunning和同事的aug-cc-pV(x + d)Z基本集合中消除除非水合原子上的所有s和p扩散函数以及氢原子上的所有扩散函数,其中x = D, T,Q,...产生先前提议的“最小扩充”基集,称为maug-cc-pV(x + d)Z。在这里,我们对这些基础集进行广泛而系统的测试,用于化学反应势垒高度,氢键能,电子亲和力,电离能和雾化能的密度泛函计算。测试表明,对于密度泛函计算,maug-cc-pV(x + d)Z基集与aug-cc-pV(x + d)Z基集一样精确,但节省的计算成本约为二到七。

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