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Describe the bug
Attempting to calculate the Hessian of a non-equilibrium geometry with GFN-FF (without --strict option) causes an error instead of a warning.
To Reproduce
Steps to reproduce the behavior (files inside the attached archive c2h4.zip:
output inside the attached archive, files stdout and stderr
Expected behaviour
I would expect the Hessian to be calculated for the non-equilibrium geometry, maybe with a warning, but without crashing.
Additional context
Without the --gfnff flag (that is with GFN2-xTB), a warning about an incompletely optimized geometry appears, but the Hessian is calculated nonetheless.
The text was updated successfully, but these errors were encountered:
Describe the bug
Attempting to calculate the Hessian of a non-equilibrium geometry with GFN-FF (without
--strict
option) causes an error instead of a warning.To Reproduce
Steps to reproduce the behavior (files inside the attached archive c2h4.zip:
c2h4.xyz
xtb
(binary release version 6.7.0) with:xtb c2h4.xyz --hess --gfnff --verbose >stdout 2>stderr
xtb
stdout
andstderr
Expected behaviour
I would expect the Hessian to be calculated for the non-equilibrium geometry, maybe with a warning, but without crashing.
Additional context
Without the
--gfnff
flag (that is with GFN2-xTB), a warning about an incompletely optimized geometry appears, but the Hessian is calculated nonetheless.The text was updated successfully, but these errors were encountered: