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QM call was not successful with OpenMolcas

Open Yuanypu opened this issue 1 year ago • 3 comments

Hello,

I was running some OpenMolcas+Sharc calculations with CASPT2 method. The trajectory stops at timestep 34 (17fs) with the error message: QM call was not successful, aborting the run. Error code: 19968. The calculations were carried in a cluster, so the QM files in the scratch directory were deleted. I was wondering what causes the error and where I should check the meaning of each error code. Many thanks!

Yuanypu avatar Nov 07 '23 17:11 Yuanypu