A general purpose Fortran 90 electronic structure program for conjugated systems using Pariser–Parr–Pople model

Published: 1 April 2010| Version 1 | DOI: 10.17632/67km2f9f96.1
Priya Sony, Alok Shukla


Abstract Pariser-Parr-Pople (P-P-P) model Hamiltonian has been used extensively over the years to perform calculations of electronic structure and optical properties of π-conjugated systems successfully. In spite of tremendous successes of ab initio theory of electronic structure of large systems, the P-P-P model continues to be a popular one because of a recent resurgence in interest in the physics of π-conjugated polymers, fullerenes and other carbon-based materials. In this paper, we describe a For... Title of program: ppp.x Catalogue Id: AEFW_v1_0 Nature of problem The problem of interest at hand is the electronic structure of π-conjugated systems. For such systems, the effective π-electron P-P-P semi-empirical model Hamiltonian proposed by Pariser, Parr, and Pople offers an attractive alternative as compared to the ab initio approaches. The present program can solve the HF equations for both open- and closed-shell systems within the P-P-P model. Moreover, it can also include electron correlation effects at the singles CI level. Along with the wave functio ... Versions of this program held in the CPC repository in Mendeley Data AEFW_v1_0; ppp.x; 10.1016/j.cpc.2009.12.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics