| 11:10:59 PM PDT - Thu, Apr 5th 2012 |
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Hi Josh,
I haven't published the REW-TDDFT approach yet. I am working on a few systems that I plan to submit very soon. Indeed, I implemented this to study pre-edge and NEXAFS core spectra. For the deep core states, I have found that CIS is identical to full-TDDFT. This is also cheaper. The full-TDDFT is more accurate for the valence excitations.
In terms of your case you don't need to swap orbitals if you use my windowing approach. For the m-edge, I recommend running a ground state calculation first to get an idea of the relevant orbitals and eigenvalues in that energy range and then use that energy as a cutoff. Give it a try and let me know how it goes.
Let me know if there are any issues.
Best regards,
-Niri
niri.govind@pnnl.gov
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