Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

default gfn?? #254

Open
jouteurestaque opened this issue Jan 24, 2024 · 1 comment
Open

default gfn?? #254

jouteurestaque opened this issue Jan 24, 2024 · 1 comment

Comments

@jouteurestaque
Copy link

Hi
in the documentation it is not reported what is the default method, I supposed gfn2 ???

I am saying this cause I wrongly assigned gnf2 instead of gfn2 in the command, and because I dont get a warning and that nothing is written in the output file anymore about the method..I was wondering what the program choses by default.
Maybe nice to add a warning??

` Command line input:

/nfs/home/***j/bin/crest xtbopt_ENOL_strans_transcisstuff.xyz --gnf2 -g ch2cl2 --T 28 --chrg 0 -xnam /nfs/home/galanoj/xtb/6.4.1/bin/xtb

--gbsa ch2cl2 : implicit solvation
--T 28 (CPUs/Threads selected)
--chrg 0
-xnam :
xtb executable was set to: "/nfs/home/galanoj/xtb/6.4.1/bin/xtb"`

Thank you

@pprcht
Copy link
Contributor

pprcht commented Jan 24, 2024

Yes, GFN2 is the default

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants