|
545. FORTICON8: Extended Hückel Calculations (IBM 3090
Version)
by J. Howell, A. Rossi, D. Wallace, K. Haraki and R. Hoffmann, Department of Chemistry, Cornell University, Ithaca, New York 14853 Converted by W. Hwung, Department of Chemistry, Indiana University, Bloomington, Indiana 47405 This program has been vectorized for use on the IBM 3090 with Vector Facility and makes extensive use of the ESSL (Engineering and Scientific Subroutine Library). A direct conversion of QCPE 344, this program performs extended Hückel calculations on molecules containing 250 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. 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. IBM FORTRAN (Version 2.2 PUT8801) Lines of Code: 3615 |