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QCMP011. FORTICON8:ExtendedHO(u,¼)ckel
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
Converted by John E. Bartmess and Debby
Thomas, Department of Chemistry, The
University of Tennessee, Knoxville, Tennessee
37996
A direct conversion of QCPE 344, this program
performs extended HO(u,¼)ckel 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 HO(u,¼)ckel calculation
1. Extended HO(u,¼)ckel calculation with
charge interation according to Hii = H°ii +
(sense)*(charge)
2. Extended HO(u,¼)ckel calculation with
charge interation according to Hii = -VSIE(Q)
3. Extended HO(u,¼)ckel calculation as in
method 2 with inclusion of a Madelung
potential correctionterm.
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.
FORTRAN 77 (Microsoft FORTRAN)
Lines of Code: 3970
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