THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section12


QMAC020. FORTICONMAC: An Interactive Version of FORTICON 8

by J. Howell, A. Rossi, D. Wallace, K. Haraki and R. Hoffmann, Department of Chemistry, Cornell University, Ithaca, New York 14852

Converted and modified by Th. C. Anaxagorou, G. A. Katsoulos, M. P. Sigalas and C. A. Tsipis, Laboratory of Applied Quantum Chemistry, Aristotle University of Thessaloniki, 540 06 Thessaloniki, Greece

This program is a conversion of QCPE 344 for use on the Apple Macintosh computers. It performs extended Hueckel calculation(1) on molecules containing 100 or fewer atoms bearing s, s and p, s, p and d electrons. The original program has been enhanced by a number of routines in order to interactively generate a complete input deck for the extended Hueckel part. The input routine of the program converts crystallographic and internal coordinates (Z- matrix) to Cartesian coordinates, and creates an optional output file in which the latter are stored. The user may select between different options for the EHMO calculation. Three different calculational methods are available:

0. Extended Hueckel calculation
1. Extended Hueckel calculation with charge iteration according to Hii = Hii + (sense) * (charge)
2. Extended Hueckel calculation as in method 2 with inclusion of a Madelung potential correction form

_________ References 1. J. Howell, A. Rossi, D. Wallace, K. Haraki and R. Hoffmann, QCPE 344, 1978.

Lines of Code: 4367 FORTRAN 77 (Absoft FORTRAN v. 2.2)



Computational Chemistry List --- QCPE Main --- About This Site