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469. FORTICON8:Extended Hückel Calculations on
Molecules Containing Fifty or Fewer Atoms Bearing s, s
and p and s, p and d Electrons (CDC 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
This program performs extended HO(u,¼)ckel
calculations of molecules containing fifty 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,
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.
NOTE: This program is a direct translation of QCPE 344
for use on CDC computers with the FTN5 compiler.
FORTRAN V (CDC FORTRAN)
Lines of Code: 4033
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