Hello all,
i want to optimize first in internal coordiantes(sequence dscf, grad, stapt) and after some steps (in the same directory) with cartesian coordiantes.
During the switch I loose the information about the index of energy and gradient. The step counter starts from 1 again and delete the former steps in energy and gradient.
I have tried to do it following way: (I have a define with internal coordiantes first)
adding to control file:
$optimize
internal off
redundant off
cartesian on
kdg hessapprox
and remove optinfo file
-> with deleting optinfo, I also loose the information about the optimization (and therefore also energy change as criteria is lost), but I want to keep that info especially for file energy and gradient.
Is there any idea/easy fix to have mixed information in energy and gradient file?
Thanks in advance,
Robin
