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#1 2016-01-20 17:03:24
- sethio
- Member
- Registered: 2016-01-20
- Posts: 2
Restart a job
I am running CASSCF and CASPT2 calculation. Unfortunately, because of computational time exceed, the job is cancel automatically by the queuing system.
The job has already done CASSCF calculation but not finish in CASPT2. Is it possible I restart that job from previous point?
Thank you very much.
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#2 2016-01-21 10:51:36
- Steven
- Administrator
- From: Lund
- Registered: 2015-11-03
- Posts: 95
Re: Restart a job
Yes, you only need to:
- rerun gateway/seward
- copy the *JobIph file
- run caspt2
If you don't have the *JobIph file, you can use the *RasOrb file and
use the "CIOnly" keyword to skip orbital optimization.
Always check the orbitals.
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