Gaussian job options: "Use Checkpoint File"

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jwk
Posts: 71
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"

Post by jwk »

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?

jwk
Posts: 71
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"

Post by jwk »

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.)

polik
Posts: 22
Joined: Fri May 29, 2020 6:20 pm
Full Name: Will Polik
Organization: WebMO LLC

Re: Gaussian job options: "Use Checkpoint File"

Post by polik »

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.

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