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344. FORTICON8:Extended Hückel Calculations on
Molecules Containing Fifty or Fewer Atoms Bearing s, s
and p, and s, p and d Electrons
by J. Howell, A. Rossi, D. Wallace, K. Haraki, and R.
Hoffmann, Department of Chemistry, Cornell University,
Ithaca, New York, 14853
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 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.
FORTRAN IV (IBM)
Lines of Code: 3970
Recommended Citation: R. Hoffmann et al., QCPE 11, 344
(1977).
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