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517. FORTICON8:Extended Hückel Calculations of
Molecules Containing Fifty or Fewer Atoms Bearing s, s
and p and s, p and d electrons (VAX Version)
by J. Howell, A. Rossi, D. Wallace, K. Haraki and R.
Hoffmann, Department of Chemistry, Cornell University,
Ithaca, New York 14853. Converted by R. W. Counts,
QCPE, Department of Chemistry, Indiana University,
Bloomington, Indiana 47405
This program is a direct translation of QCPE 344 for
use on FORTRAN 77-based computers.
This program performs extended Hückel calculations on
molecules containing fifty or fewer atoms bearing s, s
and p and s, p and d electrons. Four different
calculational modes 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,
and 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.
FORTRAN 77 (VAX)
Lines of Code: 3970
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