Hessian values for selected coordinates

The diagonal elements for selected free coordinates can be given if these free variables are named in the geovar block.

GEOVAR
 Varname Data H=HessValue
end

Varname, Data

The name of the variable and any data as discussed in the sections above: assignment of initial value, final value (in case of a Linear Transit run), or a Frozen specification.

HessValue

The value for the diagonal element of the Hessian associated with that variable. All atomic coordinates that are defined by this variable will get the HessValue as diagonal element in the initial force field.
Specification of a HessValue for a frozen coordinate or a Linear Transit parameter is meaningless.