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应用于相关一致复合方法的恒等近似的分辨率。

The resolution of the identity approximation applied to the correlation consistent composite approach.

作者信息

Prascher Brian P, Lai Jeremy D, Wilson Angela K

机构信息

Department of Chemistry, Center for Advanced Scientific Computing and Modeling, University of North Texas, 1155 Union Circle #305070, Denton, Texas 76203-5070, USA.

出版信息

J Chem Phys. 2009 Jul 28;131(4):044130. doi: 10.1063/1.3176507.

Abstract

A new implementation of the correlation consistent composite approach (ccCA), denoted RI-ccCA, utilizing both the resolution of the identity (RI) and local methods is presented. A set of 102 molecules composed of first and second row, main group atoms is employed to compare total energies, atomization energies, and enthalpies of formation between the original ccCA implementation and those of RI-ccCA. Relative CPU time and disk space requirements of RI-ccCA as compared to ccCA, demonstrate that on the average, employing the RI approximation in ccCA affords CPU time savings over 70% and disk space requirements diminished by well over 90% without introducing significant error in energetic properties.

摘要

提出了一种关联一致复合方法(ccCA)的新实现方式,即RI-ccCA,它同时利用了单位矩阵分辨率(RI)和局部方法。使用一组由第一和第二周期主族原子组成的102个分子,比较了原始ccCA实现方式与RI-ccCA之间的总能量、原子化能和生成焓。与ccCA相比,RI-ccCA的相对CPU时间和磁盘空间需求表明,平均而言,在ccCA中采用RI近似可节省70%以上的CPU时间,磁盘空间需求减少超过90%,且不会在能量性质上引入显著误差。

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