Gaussian job options: "Use Checkpoint File"
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- Posts: 67
- Joined: Sat Jun 20, 2020 3:37 am
- Full Name: John Keller
- Organization: University of Alaska Fairbanks
- Subdiscipline: Chemistry
Gaussian job options: "Use Checkpoint File"
The drop-down menu for this option on the Advanced tab shows only "None". I know I can manually add %Chk=mycheckpt.chk" and the options "geom=allcheck opt=readfc guess=read" to the Gaussian route section, but where should this mycheckpt.chk file be placed, and how does Gaussian or Webmo find it?
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- Posts: 67
- Joined: Sat Jun 20, 2020 3:37 am
- Full Name: John Keller
- Organization: University of Alaska Fairbanks
- Subdiscipline: Chemistry
Re: Gaussian job options: "Use Checkpoint File"
OK, to do this, Calculate Force Constants needs to be set at "Once", and the previous job must be run with Save checkpoint file as "output.chk". Then WebMO can populate the Use Checkpoint File with a list of jobs with output.chk files. (If the job is imported, WebMO cannot find it. Also, even if you have access to the /webmo/user/ folder, and are able to rename mycheck.chk to output.chk, WebMO cannot find it.)
Re: Gaussian job options: "Use Checkpoint File"
WebMO can access checkpoint files that were created during an earlier WebMO job if one had checked the "Save Checkpoint File" option when running the earlier job.
Checking the "Save Checkpoint File" option saves the checkpoint file in that job's folder. It will then appear in the "Use Checkpoint File" dropdown menu for subsequent jobs.
Checking "Use Checkpoint File" copies the selected checkpoint file into the current job's folder and then uses it when running the job.
It is not possible to use an externally generated checkpoint file because WebMO cannot copy it into the directory for the new job since it does not know where to look for it.
Checking the "Save Checkpoint File" option saves the checkpoint file in that job's folder. It will then appear in the "Use Checkpoint File" dropdown menu for subsequent jobs.
Checking "Use Checkpoint File" copies the selected checkpoint file into the current job's folder and then uses it when running the job.
It is not possible to use an externally generated checkpoint file because WebMO cannot copy it into the directory for the new job since it does not know where to look for it.