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I attempted QCG calculations for various hydrocarbons, but was unable to calculate for hexane as solute. I was able to calculate without any problems from C1 to C5, and C7.
When I look at the results, the ellipsoid axis of the solute is all NaN, and I think this might be the cause. Is there a way to deal with this? Please advise.
crest version is 3.0.
xtb version is 6.7.0.
xtbiff version is 1.1.
I attempted QCG calculations for various hydrocarbons, but was unable to calculate for hexane as solute. I was able to calculate without any problems from C1 to C5, and C7.
When I look at the results, the ellipsoid axis of the solute is all NaN, and I think this might be the cause. Is there a way to deal with this? Please advise.
crest version is 3.0.
xtb version is 6.7.0.
xtbiff version is 1.1.
command
$ crest hexane. xyz - qcg hexane. xyz - gfnff - xtbiff
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