Next: 40.10.8 Freezing structure coefficients Up: 40.10 Point group symmetry Previous: 40.10.6 The SYMPROJ keyword

40.10.7 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
Oct 10, 2007