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Description
Describe the bug
Attempting to run different types of Hessian calculations (--hess
, --bhess
, --ohess
) in combination with GFN-FF leads to crashes, even with an optimized starting geometry.
To Reproduce
Steps to reproduce the behavior:
- happens with input file
c2h4.xyz
in the attached archive hess.zip - start
xtb
(binary release 6.7.0 from GitHub) with any of the following options:xtb c2h4.xyz --hess --gfnff --verbose >stdout 2>stderr xtb c2h4.xyz --bhess --gfnff --verbose >stdout 2>stderr xtb c2h4.xyz --ohess --gfnff --verbose >stdout 2>stderr
- output showing the failed calculations for all three variants in the archive attached
Expected behaviour
Successful Hessian calculations with GFN-FF.
Additional context
These problems do not appear to happen without the --gfnff
flag (that is with GFN2-xTB).
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bugSomething isn't workingSomething isn't working