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Describe the bug
When doing a scan / constrained optimization for diatomic molecules like H2 O2, the xtb program will execute till showing the ANCOPT SETUP and
generating ANC from exact Hessian ...
Using Lindh-Hessian (1995)
xtb version: pre-compiled binary xtb-6.7.1-linux-x86_64
Describe the bug
When doing a scan / constrained optimization for diatomic molecules like H2 O2, the xtb program will execute till showing the ANCOPT SETUP and
and then give the following error message:
To Reproduce
scan.inp:
h2_opt.xyz:
scan.txt
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