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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section10


306. RISM, RISMGR, RISMSK: A Set of Programs to Solve the RISM Equation for the Pair Correlation Functions and Molecule Structure Factors of Molecular Liquids

by L. J. Lowden, Theoretical Chemistry Institute, University of Wisconsin, Madison, Wisconsin 53706

The equation being solved is the RISM integral equation with the closure relations

I. Program RISM calculates the coefficients of the functions.

II. Program RISMGR calculates the functions using the coefficients obtained by solving the aq RISM equation.

III. Program RISMSK calculates the functions and S(k) using the coefficients obtained by solving the RISM equation.

FORTRAN IV (IBM 360/370 Assembly Language) Lines of Code: 1200 Recommended Citation: L. J. Lowden, QCPE 11, 306 (1976).


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