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#1 2021-03-03 03:19:28

Registered: 2017-05-16
Posts: 78

QMMM CASPT2 in parallel

Dear developers, does the latest version of OpenMolcas support QM/MM (openmolcas interfaces tinker) CASPT2 calculations in parallel way?

I have tried before, but failed, possiblely due to Tinker's single-core processing....

Last edited by David (2021-03-03 03:22:59)


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