IPPP — A program for the RPA calculation of transmission mechanisms of spin-spin coupling constants

Published: 1 January 1986| Version 1 | DOI: 10.17632/gcc3kr3z59.1
Alejandro R. Engelmann, Mario A. Natiello, Gustavo E. Scuseria, Rubén H. Contreras


Title of program: IPPP Catalogue Id: AAFL_v1_0 Nature of problem The IPPP program calculates NMR spin-spin coupling constants in molecular systems, based on a standard INDO computation, within the RPA (or CHF) approximation solved by the polarization propagator technique. The transmission mechanisms are analyzed by the inner projection of the propagator matrix. Versions of this program held in the CPC repository in Mendeley Data AAFL_v1_0; IPPP; 10.1016/0010-4655(86)90097-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics