QCG output bug?

[alan-arnold]

Hi. I've just starting doing some explorations with QCG (xtb 6.5.1 / crest 2.12) like this one:

crest test.xyz --T 24 --qcg h2o.xyz --gsolv --nsolv 50 --alpb h2o --nofix --mdlen 10 -prop hess -keepdir > test.out &

and notice that the ref. states in the headings near the end of the output file are identical, but the results are not.

Gsolv and Hsolv ref. state: [1 M gas/solution] <<< Why is this the same as below?
G_solv (incl.RRHO) = -81.17 kcal/mol
H_solv (incl.RRHO) = -90.04 kcal/mol

Gsolv and Hsolv ref. state: [1 M gas/solution]
G_solv (incl.RRHO) = -83.06 kcal/mol
H_solv (incl.RRHO) = -91.93 kcal/mol

btw, is the -prop hess option redundant in a QCG gsolv run?

[cplett]

Hi,
You are right that there is a mistake in the output. The upper one should not be printed (these are the values without the volume work). Thank you for pointing this out.
The -prop hess option has currently no effect on the QCG run as the solvation free energies are anyhow evaluated in terms of free energies.

[alan-arnold]

Thanks Christoph for your quick reply.