A program system for ab initio MO calculations on vector and parallel processing machines II. SCF closed-shell and open-shell iterations
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http://doi.org/10.17632/k4k8hb266r.1
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Abstract
This series of three papers presents a program system for ab initio molecular orbital calculations on vector and parallel computers. Part II is devoted to SCF iterations on closed-shell and open-shell configurations starting from a file of two-electron integrals on the basis of contracted Gaussians (CGTOs). In a preliminary step, the two-electron integrals (pq{norm of matrix}rs) are reordered according to increasing values of index pq = p(p-1)/2+q. Then, in the first SCF iteration step, a fil...
Title of program: ASTERIX-SCFCS, ASTERIX-SCFOS
Catalogue Id: ABRR_v1_0
Nature of problem
Iterative solution of the Schrodinger equation for molecules in the Restricted Hartree-Fock approximation, using the formalism developed by Roothaan for closed-shell and open-shell configurations.
Versions of this program held in the CPC repository in Mendeley Data
ABRR_v1_0; ASTERIX-SCFCS, ASTERIX-SCFOS; 10.1016/0010-4655(90)90082-C
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
摘要
本系列三篇论文介绍了一种适用于向量机和并行计算机上的从头计算分子轨道的程序系统。第二部分专注于基于收缩高斯函数（CGTOs）的闭壳层和开壳层配置的二维电子积分文件上的自洽场（SCF）迭代。在初步步骤中，根据pq索引的增大顺序对二维电子积分（pq{矩阵范数}rs）进行重排，其中pq = p(p-1)/2+q。然后，在首次SCF迭代步骤中，...
提供机构：
Mendeley Data
