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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)
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