Doublet excitations in TDDFT using RODFT mo vectors

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Elious

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Feb 15, 2021, 10:47:43 AM2/15/21
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Hi,

I am trying to calculate doublet excitation using restricted open-shell DFT (RO-DFT) in NWCHEM-7.0.0. RODFT work fine for GS calculation. But LR-TDDFT calculation fails with RO-DFT framework with the error; "corrupted MO vectors". Is it possible to do LR-TDDFT with RODFT mo-vectors in NWChem?

Thanks
Md. Elious Ali Mondal

Niri Govind

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Feb 15, 2021, 12:44:44 PM2/15/21
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Hi, We cannot use RO-DFT vectors in the LR-TDDFT code.

Best,
-Niri

Niri Govind
PNNL

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