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

Published: 1 May 2009| Version 1 | DOI: 10.17632/5k4pzwhnp7.1
Sridhar Sahu, Alok Shukla


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)



Physical Chemistry, Molecular Physics, Computational Physics