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315. CNDO/M: MO Calculation in the CNDO Approximation
with CI
by H. H. Jaff et al., Department of Chemistry,
University of Cincinnati, Cincinnati, Ohio 45221
This program is a general-purpose combination of the
CNDO/S and CNDO/2 programs, with many options provided.
The basic references for CNDO/S are as follows:
1. J. Del Bene and H. H. JaffO(e,+), J. Chem. Phys.,
48, 1807 (1968); J. Chem. Phys., 48, 4050 (1968);
J. Chem. Phys., 49 (1968); and J. Chem. Phys.,
50, 1126 (1969).
2. R. L. Ellis, G. Kuehnlenz, and H. H. JaffO(e,+),
Theoret. Chim. Acta, 26, 131 (1972).
3. H. M. Chang, H. H. Jaff, and C. A. Masmanidis, J.
Phys. Chem., 1109, 1118 (1975).
Other references are cited in these papers.
The program provides for open-shell calculations as
well as for closed shells and for a number of special
options, such as spin-orbit coupling. Provisions are
made for the later addition of some modifications now
in the development stage.
The program permits multiple calculations to be made by
arranging input according to the input list in sequence
one behind the next. It also permits multiple
calculations using the same geometry, integrals, and
semiempirical parameters without recalculations of the
overlap and gamma matrices, particularly for several
excited states of the same molecule.
This system represents continued development of QCPE
174. As with QCPE 174, a PL/I pre-processor is
essential to the overall execution of the system. This
factor requires users without PL/I capabilities to do a
certain amount of programming modification in order to
utilize the basic FORTRAN calculation.
FORTRAN IV (IBM) and PL/I (IBM)
Lines of Code: 5970
Recommended Citation: H. H. JaffO(e,+) et al., QCPE
11, 315 (1976).
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