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» Computing Diabatic Potential energy surfaces

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#1 2024-07-09 12:24:59

gmahesh: Member; Registered: 2024-07-02; Posts: 1

Computing Diabatic Potential energy surfaces

Hello,

Is it possible to obtain diabatic potential energy surfaces by using CASSCF/MRCI in OpenMolcas? If it is possible, could you please provide me a sample input file.

Thank you very much for your time.

Mahesh

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