Search found 5 matches

by farid
Fri May 28, 2021 7:17 am
Forum: Feature Requests
Topic: WebMO PRO Lite License
Replies: 3
Views: 7612

Re: WebMO PRO Lite License

Thanks. I did look at MultiWfn, but found it was quite difficult to use. Mainly I had difficulties with certain type of files that the other QM programs must produce for loading in MultiWfn. With WebMO, which can directly open the output of the other QM programs, in theory, this can performed easier...
by farid
Tue May 18, 2021 9:34 am
Forum: Interface Manager
Topic: Error after editing the computational engine subdirectory
Replies: 3
Views: 9141

Re: Error after editing the computational engine subdirectory

To add to this, the second value in the quoted arguments, i.e. '5', seems to corresponds to the job number. If my job number is 13, then the error I get is Key Error: "Too many unknown argument, ['-p', '13', input.inp', 'output.out']". It's as is WebMO is passing the job to psi4 with the argument ps...
by farid
Tue May 18, 2021 9:20 am
Forum: Interface Manager
Topic: Error after editing the computational engine subdirectory
Replies: 3
Views: 9141

Re: Error after editing the computational engine subdirectory

To be clear, I did edit the interface via the interface manager under the admin page. I only changed the path to psi4, and hit submit. Then return.

I don't find anything wrong with the psi.int file. All the values after the = sign are all quoted.
psi4webmo.png
psi4webmo.png (28.72 KiB) Viewed 9138 times
by farid
Sun May 16, 2021 2:28 pm
Forum: Interface Manager
Topic: Error after editing the computational engine subdirectory
Replies: 3
Views: 9141

Error after editing the computational engine subdirectory

I installed the WebMO Basic, and setup the interface to the PSI4 computational engines. Everything was running fine. Then I reinstalled PSI4, and into a different folder. So, I decided to edit the interface. After the interface was edited, I can't run PSI4 job anymore. The error I get every time is,...
by farid
Sun May 16, 2021 2:18 pm
Forum: Feature Requests
Topic: WebMO PRO Lite License
Replies: 3
Views: 7612

WebMO PRO Lite License

Essentially the WebMO Basic with all the visualization features for a single user. All the server stuffs are not needed. Just a single computer with multiple cores. I think there's a gap in orbital/wave property visualization software that can be filled by this type of license. Molden is the most fe...