THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by M. Nardelli, Istituto di Chimica Generale ed Inorgainca della Università degli Studi di Parma, Centro di Studio per la Strutturistica Diffrattometrica del C.N.R., Viale delle Scienze, I-43100 Parma, Italia

ROTENERA-- This routine calculates the molecular potential energy after a rotation of a molecular fragment about a given direction. The first two atoms of the given set define the direction about which the rotation occurs. Only the following types of atoms may be considered: H, C, N, O, F, Si, P, S, Cl, Fe, Br, Sn, I, and Pb.

ROTENERB-- This program calculates the molecular potential energy after rotations of two molecular fragments about given directions. The first two atoms of each set to be rotated define the directions about which the rotations occur.

This program can deal only with structures which consist of the following atom types: H, C, N, O, F, Si, P, S, Cl, Fe, Br, Sn, I, Pb.

Lines of Code: 1442 IBM Professional FORTRAN or FORTRAN 77