|Posted on Tuesday, April 10, 2018 - 3:20 pm: |
Sometimes WebMO 17 and 18 cannot display E values in the scan results table. See job 398067 on the demo server. (GaussView 5 can read and plot the scan values from this file.)
Post Number: 36
|Posted on Wednesday, April 11, 2018 - 3:45 pm: |
This job appears to have been deleted. Could you please download an archive of a job with this problem and email it to us?
|Posted on Friday, April 13, 2018 - 4:48 pm: |
Here is the job archive file.
|Posted on Wednesday, April 18, 2018 - 2:30 am: |
What is your email? I tried polik at webmo.net and got a "cannot send" message. BTW, the archive is attached to the above forum message.
Post Number: 37
|Posted on Wednesday, April 18, 2018 - 1:40 pm: |
Our support email address is:
email@example.com (not .com !)
But we see your archive above and are working on it.
Post Number: 38
|Posted on Sunday, May 06, 2018 - 2:17 pm: |
This is a gaussian problem. When energies are <-999H, gaussian writes them out as "*********". WebMO can only parse the output that is present in the output.log file.
See the following "Eigenvalues" in your output file:
Summary of Optimized Potential Surface Scan
1 2 3 4 5
Eigenvalues -- **************************************************
R1 1.52918 1.53080 1.53560 1.53824 1.53817
R2 1.79844 1.79330 1.79197 1.79440 1.79947
R3 1.80103 1.80653 1.80506 1.79782 1.79030
You are not the only person experiencing this problem. Please let Gaussian know about it!
|Posted on Monday, May 07, 2018 - 2:36 pm: |
G16 includes a workaround that subtracts the energy to the left of the decimal point from the scan table, and enters a new line "Summary of Optimized Potential Surface Scan (add -1148.0 to energies)" The resulting table is parsed correctly by WebMO 17 and 18. See job 7276 on the UAF webmo server (guest, pwd webmo) or job 405361 on the Working Demo server. (UAF does not have G16; I used G16 on the XSEDE-SDSC resource.)
Post Number: 609
|Posted on Monday, May 07, 2018 - 3:12 pm: |
Well that is cool! I wasn't even aware of that!