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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 |