|Posted on Thursday, July 19, 2018 - 4:24 pm: |
I would like to create a composite method built up from all the methods within CBS-QB3 except the initial OPT. Is there a way to do this this in WebMO?
|Posted on Thursday, July 19, 2018 - 7:03 pm: |
I created a text file with all the route sections for each of the jobs in the CBS-QB3 method except the initial optimization. The lines of this text file can be pasted onto the end of just about any other job via the "Preview->Generate" approach in WebMO. But one still has to parse the appropriate energies manually!
|Posted on Friday, July 20, 2018 - 3:25 am: |
The Calculation menu in WebMO 17 enterprise shows a "CBS-QB3 High Accuracy Energy" entry, which suggests the output can be parsed. Indeed, this works for H2O see job 8379 on guest account at https://chem2.uaf.edu/facilities/WebMO/.
Post Number: 612
|Posted on Friday, July 20, 2018 - 9:59 am: |
WebMO will parse most energies present in an output file. No edits should be needed.