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#1 2017-12-25 01:54:08
- Yuanqi Zhai
- Member
- Registered: 2017-06-27
- Posts: 15
Restart a RASSI work
Dear all,
My problem is how to restart a RASSI work? Now I have ONEINT file from SEWARD and JOBIPH files produced by the RASSCF program, but when I use RASSI module there is someting wrong.
So how can I restart it WITHOUT restart SEWARD and RASSCF?
regards,
Yuanqi Zhai
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#2 2017-12-25 11:31:36
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: Restart a RASSI work
If you simply reuse the scratch directory (WorkDir), you can simply run RASSI normally. Otherwise, you will need at least the 2-electron integrals (ORDINT*) and the RUNFILE, for the latter you can re-run gateway. So:
RUNFILE: or re-run GATEWAY
ONEINT, ORDINT: or re-run SEWARD
JOBIPH: or re-run RASSCF
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#3 2017-12-25 11:43:23
- Yuanqi Zhai
- Member
- Registered: 2017-06-27
- Posts: 15
Re: Restart a RASSI work
Dear Ignacio,
Thanks for the reply and there is one question remaining: how to reuse the same scratch directory(WorkDir) --- when I start a new one, it will create a new scratch directory.
regards,
Yuanqi Zhai
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#4 2017-12-26 10:50:24
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: Restart a RASSI work
Just define the environment variable WorkDir, see here for example.
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#5 2017-12-26 13:51:53
- Yuanqi Zhai
- Member
- Registered: 2017-06-27
- Posts: 15
Re: Restart a RASSI work
Dear Ignacio,
It is clear now! Sorry for not reading the manual carefully.
regards,
Yuanqi Zhai
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