40.10.8 Freezing structure coefficients in the optimization

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40.10.8 Freezing structure coefficients in the optimization

FIXSTRUC,i, i,...;

Freezes the coefficients for structures i, i,... . Alternatively the special keywords ALL or NONE may be used. The structures are eliminated from the optimization procedure, but may still be affected by normalization or any symmetry keywords present.

molpro@molpro.net
Oct 10, 2007