A determinant based full configuration interaction program

Abstract
The program FCI solves the Full Configuration Interaction (Full CI) problem of quantum chemistry, in which the electronic Schrödinger equation is solved exactly within a given one particle basis set. The Slater determinant based algorithm leads to highly efficient implementation on a vector computer, and has enabled Full CI calculations of dimension more than 10^7 to be performed.

Title of program: FCI
Catalogue Id: ABHV_v1_0

Nature of problem
Benchmark calculations for quantum chemistry.

Versions of this program held in the CPC repository in Mendeley Data
ABHV_v1_0; FCI; 10.1016/0010-4655(89)90033-7

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

摘要
FCI程序旨在解决量子化学中的全配置相互作用（Full CI）问题，在此问题中，电子薛定谔方程在给定的单粒子基组内被精确求解。基于Slater行列式的算法在向量计算机上实现了高效执行，从而使得超过10^7维度的全配置相互作用计算成为可能。
程序名称：FCI
目录编号：ABHV_v1_0
问题性质：量子化学的基准计算。
Mendeley数据中 CPC 仓库中保存的该程序的版本：ABHV_v1_0; FCI; 10.1016/0010-4655(89)90033-7
此程序已从贝尔法斯特女王大学（1969-2019）保存的 CPC 程序库中导入。