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QCMP039. VSSPC: Molecular Electrostatic
Potential Mapping Program
by C. Giessner-Prettre, Institut de Biologie
Physico-Chimie, Laboratoire de Biochimie
ThO(e,½)orique, C.N.R.S., 13 rue P. et M.
Curie, Paris Cedex 5, France
Converted by P. C. Mishra and B. P. Asthana,
Department of Physics, Banaras Hindu
University, Varanasi 221005, India
This program is a conversion of QCPE 249 for
use on IBM-PC and compatible systems. It is
also somewhat modified with respect to QCPE
249. It will run on a system equipped with a
coprocessor and is quite convenient to use.
Input data are read from a formatted
sequential file; and two separate files of
the same type are used to store the output,
one for the calculated potential energy
values and the other for the desired
potential energy map, along with certain
other data, e.g., the input.
The input consists of Cartesian coordinates
of atoms, net charges obtained by CNDO/2,
INDO or similar calculations and Slater
exponents, etc.1 Potential maps can be
obtained using a line printer or a dot matrix
printer.2,3
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References
1C. Giessner-Prettre and A. Pullman,
Theoret. Chim. Acta (Berl.), 25, 83 (1972).
2 Anil Kumar and P. C. Mishra, Proc. Ind.
Acad. Sci. (Chem. Sci.), in press.
3 P. C. Mishra and R. D. Tewari, Ind. J.
Pure & Appl. Phys., in press.
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FORTRAN 77 (Microsoft FORTRAN)
Lines of Code: 329
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