Can't optimize with charge and solvent

[FrancescoTalotta]

Hello,

I would like to perform a geometry optimization with crest with charge and solvent. I use this command:

crest geom.xyz --gfn2 --alpb acetonitrile --chrg 2 --T 8 --opt > $JOBOUT 2>&1
However the geometry optimization does not converge. It converges only if I put the charge=0, or if don't use the solvent. Is the --alpb keyword incompatible with a charge>0?

Thank you

Francesco

[pprcht]

Hi,
ALPB should not have an issue with charges, however, the ALPB implementation in tblite might still have some issues (and is inconsistent with the one in xtb). As I understood it, the tblite developers are working on this.

If you want to have a bit more output (assuming you are using v3.0.1) try creating a toml input file with this:

#This is a CREST input file
input='geom.xyz'
runtype='ancopt'
threads=8

#calculation level
[[calculation.level]]
method="gfn2"
chrg=2
alpb='acetonitrile'
print=true

and run with

crest input.toml > $JOBOUT

Maybe this will give some indication whether the SCC has convergence issues or something similar.

[FrancescoTalotta]

Hello,

thank you for your reply. I tried with print=true but there is no additional information in the output file. However, I can confirm that the same calculation performed with xtb xtb geom.xyz --gfn2 --alpb acetonitrile --chrg 2 --opt works without any problem. So, it must be a bug in the tblite. Is there a way to perform the calculations with crest-xtb instead of crest-tblite?

Thanks

Francesco