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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Simple Coupling Scheme between Hartree-Fock and Local Spin-Density Functional Theories
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A Simple Coupling Scheme between Hartree-Fock and Local Spin-Density Functional Theories

机译：Hartree-Fock与局部自旋密度泛函理论之间的简单耦合方案

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摘要

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 ～N↑(3), where N is the number of basis functions, compared to ～N↑(7) for Gaussian-2 (G2) ab initio theory and ～N↑(4) and ～N↑(5) 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/6-31 l+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 3 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 In a data set comprised of 150 atomic and molecular species, the reported method achieved average 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.
机译：报告了一种非本地Hartree-Fock交换，梯度校正的本地自旋密度交换以及Pade近似Vosko，Wilk和Nusair相关函数之间的简单耦合方案。这些功能与电子动力学和库仑斥力项的组合产生了一种缩放为〜N↑（3）的方法，其中N是基函数的数量，而高斯2（G2）则是〜N↑（7）。从头算理论以及Becke的B3LYP和Bx88 / Bc95密度泛函方法的〜N↑（4）和〜N↑（5）。报告的方法用HFS-BVWN表示，代表Hartree-Fock-Slater-Becke-Vosko-Wilk-Nusair。 HFS-BVWN / 6-31 l + g（3df，p）对元素周期表的前两行原子，氢氩和选定的小分子的计算结果表明，该方法低估了原子和分子的交换相关性（XC）能量分别为3 0.13％和0.14％。我们证明了将杜瓦原子当量方案应用于原子能可以部分补偿XC能量的误差。通过惰性气体排除的氯气中氢原子的当量当量为150。在一个由150个原子和分子组成的数据集中，所报道的方法对于室温的形成热，电离势均实现了1.8 kcal / mol，0.12和0.13 eV的平均误差。和电子亲和力。 HFS-BVWN方法的总体平均绝对误差为2.5 kcal / mol，因此距G2和Bx88 / Bc95理论的相应精度2 kcal / mol不到0.5 kcal / mol，并且优于B3LYP（3.5 kcal / mol）和BLYP（3.9 kcal / mol）方法。 HFS-BVWN / 6-311 + g（3df，p）的理论水平比G2，B3LYP和Bx88 / Bc95的理论要少得多的计算机密集度，因此，可能适用于比分子生物学所能达到的更大的分子系统。后一种方法。

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