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Controls output concerning the geometry update method, parameters, energy gradients, etc. It plays no role in a SinglePoint calculation.
GEOSTEP list
list
A list of items, separated by blanks or commas. The following items are recognized: Energy, GradientTerms, Gradients, Upd.
Energy
summary of the (bonding) energy and its components as computed in the geometry update procedure.
Gradients
Energy gradients on the free variables. These may be all or some of the cartesian or the Z-matrix coordinates, depending on the case.
GradientTerms
The decomposition of the gradients in computed terms, as described in the thesis of L.Versluis [7].
Upd
parameters used and adapted in the geometry update procedure.
By default Gradients, Upd are on, the other items off.