xtb vtight option?

Post Reply
jwk
Posts: 81
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

xtb vtight option?

Post by jwk »

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..
schmidt
Posts: 98
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: xtb vtight option?

Post by schmidt »

I just added this to the development version.
jwk
Posts: 81
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Re: xtb vtight option?

Post by jwk »

In the meantime, can we just force xtb to do "--opt vtight" on all optimizations, rather than "--opt" ?
jwk
Posts: 81
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Re: xtb vtight option?

Post by jwk »

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.
Post Reply