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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). |