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QCMP116. ICONC & INPUTC: EHT Calculations with Fragment
MOs
by Gion Calzaferri and Martin Braendle, Institute for Inorganic and Physical Chemistry, University of Berne, CH-3012 Bern, Switzerland This package consists of three separate but related programs and the data files which support them. The programs are INPUTC, ICONC and ICONCS. The INPUTC program produces data files which are used as input for both the ICONC and the ICONCS programs. It provides for different coordinate types for the input of molecules. ICONC which will not execute in the standard 640 Kb memory found on most PCs but requires that additional memory be available. This program carries out EHT calculations including Fragment MO calculations and is dimensioned for up to 100 atoms. This program also adds a term for nuclear repulsion to the usual EHT formalism. This program has all the calculational options found in QCPE 344 by R. Hoffman et al. as well as several additional capabilities. ICONCS is a smaller version of ICONC which does not require additional PC memory but will not do FMO calculations. All of these programs have been ported by the authors to a variety of other platforms including the VAX. Lines of Code: 10,000 FORTRAN 77 (Microsoft) |