Abstract

The possibilities of distributive bases from Gaussian sp-functions for calculating the correlation energy of molecules in the second order (Е(2)) of the Møller–Plesset perturbation theory (MPPT) have been investigated. The effectiveness of such bases has been demonstrated by comparing the Е(2) values obtained in distributive and standard atom-centered bases. Calculations have been performed for both the ground and excited states with ground symmetry. For this purpose, an analog of Møller–Plesset perturbation theory for excited states that preserves its advantages for the ground state has been developed. It has been shown that distributive sp-functions provide the accuracy of calculating Е(2) that is comparable to that of atom-centered bases including s-, p-, and d-functions.

中文翻译：

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分布高斯sp函数在基态和激发态中计算分子相关能的可能性

摘要

研究了高斯sp函数的分布基用于计算Møller-Plesset微扰理论（MPPT）二阶（Е（2））分子的相关能的可能性。通过比较以分布原子和标准原子为中心的碱获得的Å（2）值，证明了这种碱的有效性。已经针对具有接地对称性的基态和激发态进行了计算。为了这个目的，已经开发出一种针对激发态的Møller-Plesset微扰理论的类似物，该理论保留了其对基态的优势。结果表明，分布sp函数提供了Å（2）的计算精度，该精度可与包括s-，p在内的以原子为中心的碱基相媲美。-和d-功能。