Fortran 90 implementation of the Hartree–Fock approach within the CNDO/2 and INDO models

Abstract
Despite the tremendous advances made by the ab initio theory of electronic structure of atoms and molecules, its applications are still not possible for very large systems. Therefore, semi-empirical model Hamiltonians based on the zero-differential overlap (ZDO) approach such as the Pariser-Parr-Pople, CNDO, INDO, etc. provide attractive, and computationally tractable, alternatives to the ab initio treatment of large systems. In this paper we describe a Fortran 90 computer program developed b...

Title of program: cindo.x
Catalogue Id: AECN_v1_0

Nature of problem
A good starting description of the electronic structure of extended many-electron systems such as molecules, clusters, and polymers, can be obtained using the Hartree-Fock (HF) method. Solution of HF equations within a fully ab initio formalism for large systems, however, is computationally quite expensive. For such systems, semi-empirical methods such as CNDO and INDO proposed by Pople and collaborators are quite attractive. The present program can solve the HF equations for both open- and clos ...

Versions of this program held in the CPC repository in Mendeley Data
AECN_v1_0; cindo.x; 10.1016/j.cpc.2008.11.004

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

摘要：尽管原子与分子电子结构的从头算（ab initio）理论已取得巨大进展，但该方法仍无法应用于极大型体系。因此，基于零微分重叠（zero-differential overlap, ZDO）近似的半经验模型哈密顿量——如Pariser-Parr-Pople方法、CNDO、INDO等——为大型体系的从头算处理提供了兼具吸引力与计算可行性的替代方案。本文介绍一款基于Fortran 90语言开发的计算机程序（原文此处有截断）……

程序名称：cindo.x
目录编号：AECN_v1_0

问题性质：对于分子、团簇、聚合物等扩展多电子体系的电子结构，可通过哈特利-福克（Hartree-Fock, HF）方法获得良好的初始描述。然而，在完全从头算形式下求解大型体系的HF方程，计算成本极高。针对这类体系，波普尔（Pople）及其合作者提出的CNDO、INDO等半经验方法极具吸引力。本程序可求解开壳层与闭壳层体系的HF方程（原文此处有截断）……

Mendeley数据中CPC知识库收录的本程序版本：AECN_v1_0；cindo.x；10.1016/j.cpc.2008.11.004

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）