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431. RPI/MINDO3
by K. J. Miller, J. F. Pycior and K. Moschner, Department of Chemistry, Rensselaer Polytechnic Institute, Troy, New York 12181 This program is a derivative of MINDO/3 (QCPE 279) by Dewar et al. It currently operates on an IBM 3033. The advantage which the user will find with this system is that it contains a convergence-forcing procedure which enables one to treat systems of chemical significance which offer severe convergence problems to MINDO/3. This package is also delivered with the necessary routines to permit the user to organize separate computational systems for molecules which will require up to 100, 130, or 200 AOs respectively. In addition to the MINDO/3 software, this package contains two other programs, identified as JOINBO and MIXUP. JOINBO and MIXUP are used when convergence problems are encountered which go beyond the averaging technique in MINDO/3. For detailed information, see QCPE Bulletin, 1, 67 (1981). FORTRAN IV (IBM 3033) Lines of Code: 10,438 |