Coupled Cluster with Spin-Orbit ECP

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Timur Zalialiutdinov

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May 4, 2024, 9:08:18 AMMay 4
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Good afternoon. I am a new user of NWChem software and would like to ask a question about spin-orbit coupling calculations. I would like to do a CCSD calculation taking into account relativistic effects beyond the scalar effects. The aim is to calculate the ground state energy and excited energies (roots) of a molecule where the atoms are given by ECP and the spin-orbit part of ECP? As far as I know this can be done with SODFT and TDDFT... is it possible to do the same calculations but at the CCSD level of theory?
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