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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
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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)
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