Spin-orbit coupling martrix elements calculation with NWchem

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Hi,

I am new to NWchem.

I just want to know if it would be possible direct dump the spin-orbit coupling martrix elements during TD-DFT calculations with nwchem. And, if this is possible, please show me how to dump the martrix elements.

Best,

Xin

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Xin,

TDDFT with spin-orbit coupling is not available in NWChem at the moment. However, you can do this for ground-state DFT calculations with spin-orbit coupling. However, this will require some code changes.

Best,
-Niri


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