| QCMP002. MNDO:Modified Neglect of Differential Overlap by Walter Thiel, Fachbereich Physikalische Chemie der Philipps-UniversitO(a,¼)t, Auf den Lahnbergen, D-3550 Marburg, Germany Converted by Jannetta D. Bowen, Atlanta University, and G. Scott Owen, Georgia State University, Atlanta, Georgia This package is a direct conversion of QCPE 353 for use on the IBM-PC. QCPE 353 performs both open- and closed-shell calculations as well as geometry optimizations. It is parameterized for the atoms H, B, C, N, O, F, Cl, P, Si, and S. The system handles up to 35 atoms, 75 basis orbitals and 99 geometry variables for optimization. FORTRAN 77 (Microsoft FORTRAN) Lines of Code: 5900 |