[molpro-user] Cartesian gradient from wfu file

[Nicholas Marshall]

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 
optimization step?

I am doing the optimization in local (zmat) coordinates. The input file 
(relevant parts) is below.

Thanks very much,

Nicholas Marshall

(This is the 17th iteration, a checkpoint.wfn already exists)

***

memory,250,m
file,2,checkpoint.wfn,new*
gthresh,energy=1.d-10,optgrad=1.d-6,optstep=1.d-4

(omitted)

basis=cc-pVTZ
hf
wf,48,1,0
maxit,200

ccsd(t)
core,6
optg,maxit=2
---
* - I would obviously omit "new" if I were trying to restart a 
calculation to get the gradients.
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