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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). |