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31.9.6 Multi-step optimization

A loop over two or more optimization steps may be specified using:

ALTERN,Niter={...}

With this specification the program will repeat the enclosed optimization steps until either all optimizations have converged, or the maximum iteration count, Niter, has been reached.


P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000