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45.2.4 Active and inactive coordinates

By default, numerical gradients are computed with respect to all variables on which the Z-matrix depends, or for all $3N$ coordinates if there are no variables or XYZ inputstyle is used. One can define subsets of active variables using

ACTIVE,variables

If this card is present, all variables which are not specified are inactive. Alternatively,

INACTIVE,variables

In this case all variables that are not given are active.



molpro@molpro.net 2018-07-22