Spin-orbit coupling martrix elements calculation with NWchem

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Forum Regular

8:51:50 PM PST - Sun, Dec 12th 2010
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