For xTB jobs involving optimization, perhaps webmo could add a "Level" drop down box with the crude, sloppy loose lax normal tight vtight extreme options.
As it stands now with WebMO 23 and xtb 6.7, if I try to specify one of the above on the Preview tab (i.e. --opt extreme ) WebMO overwrites that on the command line with "--opt" . If I want to use --opt extreme, I would have to run xtb outside webmo. Or, I could attempt to customize webmo..
xtb vtight option?
Re: xtb vtight option?
I just added this to the development version.
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- Posts: 83
- Joined: Sat Jun 20, 2020 3:37 am
- Full Name: John Keller
- Organization: University of Alaska Fairbanks
- Subdiscipline: Chemistry
Re: xtb vtight option?
In the meantime, can we just force xtb to do "--opt vtight" on all optimizations, rather than "--opt" ?
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- Posts: 83
- Joined: Sat Jun 20, 2020 3:37 am
- Full Name: John Keller
- Organization: University of Alaska Fairbanks
- Subdiscipline: Chemistry
Re: xtb vtight option?
Yes, this can be done by adding a few lines to the run_xtb.cgi file. Contact jwkeller@alaska.edu if you want the details.
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- Posts: 83
- Joined: Sat Jun 20, 2020 3:37 am
- Full Name: John Keller
- Organization: University of Alaska Fairbanks
- Subdiscipline: Chemistry
Re: xtb vtight option?
Thanks, JR. I see that option on the Advanced Tab of XTB in v. 24 of WebMO!