用于分子电子结构计算的原子有效势
Atomic effective potentials for starting molecular electronic structure calculations
摘要：
原子有效单电子势在一个紧凑的分析形式的几个高斯电荷分布的开发，通过Nobaltons氢，开始分子电子结构计算的一个简单的对角化。对于每个元素，所有的条款，但一个孤立的原子Hartree-Fock计算优化，最后一个参数化的一组分子。这个单参数原子模型为典型分子提供了一个很好的开始猜测，甚至可能是感兴趣的。
英文摘要：
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple diagonalization. For each element, all terms but one are optimized in an isolated-atom Hartree--Fock calculation, and the last one is parametrized on a set of molecules. This one-parameter-per-atom model gives a good starting guess for typical molecules and may be of interest even on its own.
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