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34.2.7 Restarting a geometry optimization (START)

START,record,first,last

Specifies a record from which the geometry definitions, parameters, energies, and gradients of a previous optimization are read. This record must have been written with a SAVE card in a previous optimization. It should not be the geometry default record 700, except if the optimization was aborted and no other calculations have been performed since then.

The information from the previous calculation is to be used to construct an approximate hessian for a starting guess. first and last specify the first and last geometry blocks, respectively, to be used from record. The default is to use all blocks.

It is not necessary that the method used for the previous optimization is identical to the present one. This can be useful if several optimizations for different methods follow each other. For example, the hessian from an SCF optimization can be used as starting guess for a subsequent MCSCF optimization. However, it is required in such a case that the SAVE and START records are different.



P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002