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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
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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).
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FORTRAN IV (ICL 1906A)
Lines of Code: 1850
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