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QMAC019. CNDEX: Program for CNDO/INDO Reactivity Indices
Calculations
by M. P. Sigalas and G. A. Katsoulos, Laboratory of Applied
Quantum Chemistry, Department of Chemistry, Aristotle
University of Thessaloniki, 540 06 Thessaloniki, Greece
CNDEX is a program for calculating a series of reactivity
indices such as superdelocalizability indices, valences,
degrees of bonding and anisotropies(^1,2) of atoms in a
molecule from CNDO/INDO wavefunctions and density matrices.
The CNDO/INDO part of the program is based on the program
originally published by Pople and Beveridge(^3). The
geometry of the molecule in the input of the program can be
either Cartesian coordinates or internal coordinates in the
Z-matrix form.
The program handles molecules containing up to 35 atoms or
80 basis functions and computes CNDO wavefunctions for open-
and closed-shell molecules containing the elements H to Cl,
and INDO open-and closed-shell wavefunctions for molecules
containing the elements H to F. The basis functions
employed are (1s) for H, (2s, 2p) for Li through F, and (3s,
3p, 3d) for Na through Cl.
The user has full control of the output, that is the number
of matrices, etc. to be calculated and written to the output
file.
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References:
1. R. E. Brown and A. M. Limas, _Theor._Chim._Acta_,
62, 1 (1982).
2. D. R. Amstrong, P. G. Perkins and J.J.P. Stewart,
_J._Chem._Soc._Dalton Trans._, 838 (1973).
3. J. A. Pople and D. L. Beveridge, _Approximate_ Molecular_
_Orbital_Theory_ (New York: NcGraw-Hill Book Co., 1970).
Lines of Code: 2387
FORTRAN 77 (Absoft FORTRAN v. 2.4)
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