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34.2.6 Saving optimization information (SAVE)

SAVE,record

Specifies a record on which the geometry definitions, parameters, energies, and gradients for the present optimization are stored. By default, this is record 700, and it is overwritten in each new optimization. If it is intended to use a START directive in a subsequent optimization, a different number should be given (e.g. 710, 720). The geometry record is saved on all permanent files.



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