CASSCF non-adiabatic dynamics calculation with gaussian 16

Mariana Guedes Mariana

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Dec 10, 2024, 1:46:08 PM12/10/24

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Hello everyone! Has anyone used the NX/Gaussian 16 interface for CASSCF calculations? I'm interested in doing a CASSCF non-adiabatic dynamics calculation with gaussian 16 and would like to know if it's possible to use this interface directly or if I need to adapt the NX/g16 TDDFT interface.
Thanks if you can help me

Rafael Souza

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Dec 17, 2024, 4:52:02 AM12/17/24

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Hello,

There isn't an interface for that, but I can help you adapt the TDDFT one. However, I strongly suggest you opt for CASSCF in OpenMOLCAS instead of G16. It's open source, easy to set up, reliable, and efficient.

Best regards,

Rafael

Mariana Guedes Mariana

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Dec 17, 2024, 12:45:40 PM12/17/24

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Hello,

Thanks for your help! Is it possible to use the openMOLCAS/NX interface in this case?