Diagrammatic many-body perturbation expansion for atoms and molecules VIII. ccMBPT-4t

Abstract
A program for calculating the correlation energy components associated with each of the fourth-order diagrams involving triply excited intermediate states in the many-body perturbation theory expansion is presented. The program exhibits a high level of vectorization and parallelism and execution rates of 2.284 Gflops have been reported on the CRAY Y-MP/8128 computer.

Title of program: ccMBPT-4t
Catalogue Id: ACHN_v1_0

Nature of problem
The non-relativistic Schrodinger equation for the electronic structure of atomic and molecular systems is considered within the Born- Oppenheimer approximation.

Versions of this program held in the CPC repository in Mendeley Data
ACHN_v1_0; ccMBPT-4t; 10.1016/0010-4655(92)90197-7

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要
本文介绍了一款用于计算多体微扰理论（many-body perturbation theory）展开中，涉及三重激发中间态的所有四阶图所对应的关联能分量的程序。该程序具备极高的向量化与并行化水平，在克雷（CRAY）Y-MP/8128计算机上测得的运行速率可达2.284 Gflops。

程序名称：ccMBPT-4t
目录编号：ACHN_v1_0

问题本质
本程序基于玻恩-奥本海默近似（Born-Oppenheimer approximation），针对原子与分子体系的电子结构问题求解非相对论薛定谔方程。

Mendeley数据集中CPC库内的该程序版本：ACHN_v1_0；ccMBPT-4t；10.1016/0010-4655(92)90197-7

本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2019）。