A Monte Carlo configuration generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots

Abstract
The program mcci (Monte Carlo configuration interaction) is a simple to use and efficient means for performing configuration interaction (CI) calculations. As with all forms of CI, the basic problem is how to select new configurations for the expansion of the wavefunction and this is the issue addressed by mcci. The mcci program selects configurations through a Monte Carlo generation procedure and then iteratively refines the wavefunction. As a consequence, a compact CI vector results as oppo...

Title of program: mcci
Catalogue Id: ADMY_v1_0

Nature of problem
The mcci program is a configuration interaction program and is suitable for generating highly accurate solutions to quantum-many body problems; there is no inherent limit set on the number of fermions, but typical calculations to date have considered molecules with up to 20 correlated electrons. With reasonable sized basis set expansions, 99 per cent of the correlation energy has been obtained for small molecular systems. In principle, there is no limit to the accuracy of the calculations outsid ...

Versions of this program held in the CPC repository in Mendeley Data
ADMY_v1_0; mcci; 10.1016/S0010-4655(00)00119-3

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要
本程序mcci（蒙特卡罗组态相互作用，Monte Carlo configuration interaction）是一款易用且高效的组态相互作用（configuration interaction, CI）计算工具。与所有类型的CI方法一致，其核心难题在于如何选取新组态以展开波函数，而这正是mcci所要解决的核心议题。该程序通过蒙特卡罗生成流程选取组态，并迭代优化波函数，最终可得到紧凑的CI矢量结果（原文后续内容缺失）。

程序名称：mcci
目录编号：ADMY_v1_0

问题性质
mcci程序属于组态相互作用程序，适用于生成量子多体问题的高精度解；其未对费米子（fermions）的数量设置固有上限，但目前已开展的典型计算仅涉及至多20个关联电子的分子体系。在采用合理规模的基组（basis set）展开时，小型分子体系已可获得99%的相关能（correlation energy）。原则上，该程序的计算精度无上限（原文后续内容缺失）。

存放在Mendeley Data的CPC程序库中的该程序版本
ADMY_v1_0; mcci; 10.1016/S0010-4655(00)00119-3

本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2018）