GFN0-xTB parametrization

[jwk]

xTB has three levels of parametrization - 0, 1 and 2 - corresponding to calculations with increasing cost and accuracy. But only level 2 seems to be available on WebMO inputs. That is, when I enter "xtb --gfn 0" in the xtb input line as suggested by the documentation at https://xtb-docs.readthedocs.io/en/latest/ , I still get a GFN2-xTB calculation. How would I run a level 0 calculation in WebMO? This would seem to a useful tool given WebMO's inclusion of the molecular dynamics job type.

[schmidt]

I'll add support for this in the next release. --gfn needs to be added to a list of "safe" keywords.

[jwk]

The --gfnff keyword is not recognized in (unmodified) WebMO versions 25 or 23. However, as suggested by JR, if the run_xtb.cgi file is edited by inserting "--gfnff," in line 63, the MM method can be used. The --gfnff keyword must appear directly after xtb. This is a job preview page in WebMO:

$cmd xtb --gfnff input.inp --opt
$chrg 0
$spin 0
$coord angs
0.00000000 0.00000000 0.00000000 O
1.05000000 0.00000000 0.00000000 H
-0.35000000 0.00000000 0.98994949 H
$end