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457. SCF-FERMI: Self-Consistent Perturbation
Calculation of the Fermi-Contact Nuclear Spin Coupling
Constant
by Ian Brown, Sidney Sussex College, Cambridge University, Cambridge, England SCF-FERMI is a programme for the calculation of the Fermi-contact contribution to the total nuclear spin coupling constant for molecules containing first-row atoms.1Self-consistent perturbation theory is employed within the framework of the intermediate neglect of differential overlap (INDO) approximation, with original CNDO/2 parameters.2 Differentiation of the zero-order bond order Psg in:
is solved by matrix multiplication, rather than by the numerical Newton-Sterling approach used in FINITE (QCPE 224).3 This enables calculations to be performed on large molecules which were formerly precluded by slow convergency.4 _________ References: 1. A. C. Blizzard and D. P. Santry, J. Chem. Soc. Chem. Comm., 87, (1970). 2. J. A. Pople, D. L. Beveridge and P. A. Dobosh, J. Chem. Phys., 47, 2026 (1976). 3. J. A. Pople, J. W. McIver and N. S. Ostlund, J. Chem. Phys., 49, 2960 (1968). 4. I. Brown and D. W. Davies, J. Chem. Soc. Chem. Comm., 939 (1972). _________ FORTRAN IV (ICL 1906A) Lines of Code: 1850 |