[molpro-user] Cartesian gradient from wfu file
nmarshal at hermes.ccqc.uga.edu
Mon Oct 24 17:40:01 BST 2005
Dear Molpro users,
For a large CCSD(T) geometry optimization I am doing, I am able to run
only 1-2 optimization steps at a time before I run into wall time on
the cluster we use. I don't want to repeat a calculation just to get it
to output something it's already computed, it would cost several days
and a lot of computer time. Is there a command I can run to get Molpro
to output Cartesian gradients from an existing checkpoint (.wfu) file?
That is, without repeating the last (or running the next) geometry
I am doing the optimization in local (zmat) coordinates. The input file
(relevant parts) is below.
Thanks very much,
(This is the 17th iteration, a checkpoint.wfn already exists)
* - I would obviously omit "new" if I were trying to restart a
calculation to get the gradients.
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