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Other Input/Output data used by RELAX

In order to save the effort for conversion of accumulated geometry and gradient data (as needed for the force constant update or the DIIS update of the geometry) to the optimization space, within which the geometry has to be optimized, one may specify the keyword
$oldgrad

Then the relax program accumulates all subsequent coordinates and gradient as used in optimization in this data group (or a referenced file). This overrides the input of old coordinate and gradient data from data blocks $grad, $egrad, ...as accumulated by the grad program.

degrees



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