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499. ISHTAR: Interactive System to Help the
Theoretical Approach to Relaxation
by Alain Allouche, Laboratoire de Méthodes Spectroscopiques, Université de Provence, Centre de Saint Jerôme, 13397 Marseille Cedex 13, France ISHTAR is a completely interactive system designed to obtain quantitative information about molecular geometry and anisotropic rotational motion from dipole- dipole spin lattice and quadrupolar relaxation within the framework of the diffusion model. As it makes use of other QCPE programs, the system presents the more general capability of dealing with problems encountered in a theoretical NMR study, i.e., defining, transforming and plotting molecular coordinates, calculating spin-spin nuclear coupling constants, and interactive preparation of input for molecular programs. FORTRAN 77 (VAX) Lines of Code: 5700 Recommended Citation: S. M. Rothstein et al., QCPE 13, 392 (1981). |