GeoStep

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.