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441. NMRCINDO-80: Semi-Empirical Program to Calculate
NMR Shielding Constants
by E. C. Vauthier, Service de Spectroscopie Moléculaire en Milieu Condensé, Laboratoire de Recherches Physiques, associé au C.N.R.S., Université Pierre et Marie Curie, 4 Place Jussieu, Tour 22, 75230 Paris Cedex 05, France This system computes the nuclear magnetic shielding constant(s) for nuclei up through the third row in the periodic table by a finite perturbation method with Gauge invarient atomic orbitals and the London approximation at the CNDO and INDO levels of approximation.This system is to be used with molecules with an even number of electrons in the ground state. For INDO calculations, one is limited to nuclei in the first and second row of the periodic table. At the CNDO level, calculations through the third row can be done. One is limited to molecules with no more than 35 atoms and 120 Slater-type orbitals. This system requires 1150 Kb of memory and 78,000 Kb of disc storage. FORTRAN IV (IBM G-level) Lines of Code: 10,000 |