From NWChem
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Just Got Here
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| 7:18:28 PM PST - Sat, Dec 4th 2010 |
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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
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
Threads 4
Posts 108
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| 8:51:50 PM PST - Sun, Dec 12th 2010 |
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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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