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QCMP091. MNDOC: MNDO Calculations with Correlation
Energy (PS/2-OS/2 Version)
by Walter Thiel, Theoretische Chemie, Bergische Universität-Gesamthochschule Wuppertal, Gausstrasse 20, W-5600 Wuppertal, Germany Converted by G. Kapsomenos, Faculty of Chemistry, AristotleUniversityof Thessaloniki, Greece This is a direct conversion of QCPE 438 for use on the IBM PS/2 running under OS/2. QCPE 438 has been designed for studies of potential surfaces using correlated MNDO- based wave functions. In this system the parameterization is done after the correlation has been included. The system is also capable of doing calculations in the MNDO (as opposed to the MNDOC), MINDO/3 and CNDO/2 approximations. At the MNDOC level, the elements H, C, N and O can be used. At the MNDO level it has parameters for the elements H, Li-F and Al- Cl. Equilibrium geometries on the potential surface are located by the DFP algorithm. The executable which is contained on the distribution diskette for this system is intended for use under OS/2. It will not be useful on just any DOS system. Lines of Code: 8300 Microsoft FORTRAN (version 5.0 or later) |