Sharc + Orca error

[diamondpinkstart]

Hello,

I am using Sharc 3.0.1 with Orca.
When I try to calculate the initial conditions I get the error:

FileNotFoundError: [Errno 2] No such file or directory: '/beegfs/xxx/Sharc/init/ICOND_00000/master_1/ORCA.molden.input'

It does not seem to create the file ORCA.molden.input in my scratch.

I have provided initconds (via wigner.py) and ORCA.template

Thank you very much.

[maisebastian]

This sounds like the ORCA calculation might not have succeeded. Unfortunately, our interface cannot always determine if the ORCA calculation converged/terminated properly, so it continues sometimes and then later encounters a problem. Hence, the error message might not be perfectly accurate.

Please inspect the ORCA output file in /beegfs/xxx/Sharc/init/ICOND_00000/master_1/ and check whether it was successful.