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43.10.7 Freezing orbitals in the optimization

FIXORB,i$_1$, i$_2$,...;

This command freezes the orbitals specified in the list i$_1$, i$_2$,... to that of the starting guess. Alternatively the special keywords ALL or NONE may be used. These orbitals are eliminated from the optimization procedure, but will still be normalized and symmetry-adapted according to any ORBREL keywords given.



molpro@molpro.net 2017-12-15