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411. CHARGES: Calculation of Charge on an Atom and
Off-Center Charges Using Ab Initio Wave Functions
by J. Wallis, Department of Physical Chemistry, Oxford
University, South Parks Road, Oxford, England OX1 3QZ
The program gives a method of calculating the total
charge in spheres of defined size sited on the atomic
nuclei of the molecule or at any other point. The
molecular wave functions are computed using the
Gaussian 70 program of W. J. Hehre, R. F. Stewart and
J. A. Pople (J. Chem. Phys., 51, 2657 (1969)).
The original references to the method are described in:
S. M. Dean and W. G. Richards, Nature, 256, l475
(1975), and
W. G. Richards and J. Wallis, Proc. R. Soc. London B,
199, 291 (1977).
This earlier work neglects the three-center terms; the
present program has been extended to include such
terms.
N.B.:The molecular wave functions which are used
by this program are calculated by an external
program (Gaussian 70, QCPE 236).
FORTRAN IV (ICL 2980)
Lines of Code: 1430
Recommended Citation: J. Wallis, QCPE 13, 411 (1981).
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