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394. MIMER: NMR Simulation Program
by Ole H. Manscher, Jens Peter Jacobsen and Kjeld
Schaumburg, Department of Chemical Physics, University
of Copenhagen, Universitetsparken 5, Denmark
The purpose of this program is to simulate steady state
NMR spectra in the weak observation field limit, to
simulate homo and hetero double resonance experiments,
and to simulate the results of selective population
transfer experiments (SPT).
The program MIMER/1 is an extended version of the
LAOCOON program (QCPE 111). The program includes X
factorization and equivalence factorization. The
eigenvalues and eigenvectors are ordered according to
descending eigenvalues and symmetry. The numerical
stability of the iterations is strongly improved by
this feature. The weighted iterative refinement of
parameters is based on the assignment of transition
numbers. The error analysis include 50% and 95%
confidence limits, variance-convariance coefficients,
correlation coefficients and a "t distribution" test
for the consistency of the applied model. For the line
assignment strategy, the method of Kirchhoff1 is
included.
In MIMER/1, one of the options allows the calculation
of intensity changes due to selective perturbation of
specific transitions in the spectrum. This option does
not permit iteration.
MIMER/2 includes calculation of homo and hetero
decoupled spectra. Line positions, intensities and
information concerning the line width are produced. It
is not possible to use MIMER/2 for iterative
refinement.
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Reference:
1. W. H. Kirchhoff, Journal of Molecular Spectroscopy,
41, 333 (1972).
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FORTRAN IV (IBM)
Lines of Code: 3295
Recommended Citation: K. Schaumburg et al., QCPE 13,
394 (1981).
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