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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)
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