THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Ian Brown, Sidney Sussex College, Cambridge University, Cambridge, England

SCF-ORBITAL is a programme for the calculation of the orbital nuclear-spin coupling contribution to the total nuclear-spin coupling constant for molecules containing atoms up to and including flourine (except hydrogen). Self-consistent perturbation theory is employed within the framework of the intermediate neglect of differential overlap approximation (INDO) with original CNDO/2 parameters.

Reduced coupling term, KAoBrb(cm3), and nuclear spin- coupling term, JAoBrb(Hz), are calculated.

References: 1. A. C. Blizzard and D. P. Santry, J. Chem. Soc., Chem. Comm., 87 (1970)

Lines of Code: 1941 FORTRAN 77 (Microsoft 5.1)