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545. FORTICON8: Extended Hückel Calculations (IBM 3090
Version)
by J. Howell, A. Rossi, D. Wallace, K. Haraki and R.
Hoffmann, Department of Chemistry, Cornell University,
Ithaca, New York 14853
Converted by W. Hwung, Department of Chemistry, Indiana
University, Bloomington, Indiana 47405
This program has been vectorized for use on the IBM
3090 with Vector Facility and makes extensive use of
the ESSL (Engineering and Scientific Subroutine
Library).
A direct conversion of QCPE 344, this program performs
extended Hückel calculations on molecules containing
250 or fewer atoms bearing s, s and p and s, p and d
electrons. Four different calculational methods are
available:
0. Extended Hückel calculation
1. Extended Hückel calculation with charge iteration
according to Hii = HO(°,ii) + (sense)*(charge)
2. Extended Hückel calculation with charge iteration
according to Hii = -VSIE(Q)
3. Extended Hückel calculation as in method 2 with
inclusion of a Madelung potential correction term.
Two special points should be recognized when using
methods 2 and 3:
a. All atoms must be user defined.
b. If NCON=3, the program will only accept parameters
for five or fewer atoms having d orbitals, and any
such atoms must be among the first five defined.
IBM FORTRAN (Version 2.2 PUT8801)
Lines of Code: 3615
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