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QCMP034. CNDOIPC: Program for the Calculation of
Electronic Spectra of Molecules
by J. Del Bene and H. H. JaffO(e,½),
Department of Chemistry, University of
Cincinnati, Cincinnati, Ohio 45221
Converted by P. C. Mishra and Anil Kumar,
Department of Physics, Banaras Hindu
University, Varanasi 221005, India
This program is an IBM-PC version of QCPE
174. It can treat electronic spectra of
molecules up to the size of 31 centres, 100
orbitals and 80 IC states1,2. In its present
form, the program is quite convenient to use.
Input is given in the form of a formatted
sequential file, while the output is stored
in another file of the same type. Movements
of commands in the program during execution
are shown on the monitor. If the desired
convergence is not achieved in a specified
number of interations, this fact, as well as
the difference between the last two values of
the convergence criterion, will be reported
on the monitor. At this stage, the user can,
if he desires, ask for more iterations
without terminating the execution; further,
it can be done any number of times. This
gives the user an opportunity to check if
convergence will occur smoothly or whether
oscillations are involved.
This conversion of CNDOIPC will run on an
IBM-PC or compatible system equipped with 640
Kb memory and coprocessor.
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References:
1 J. Del Bene and H. H. Jaffé, J. Chem.
Phys., 48, 1807 (1968).
2 G. Klopman and R. C. Evans in Semi-
Empirical Methods of Electronic Structure
Calculation: Ed. G. A. Segal, Vol. 7 (Plenum
Press: New York), p. 29.
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FORTRAN 77 (Microsoft FORTRAN)
Lines of Code: 1657
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