| 4:47:44 PM PST - Thu, Jan 24th 2013 |
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LC-wPBE
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Beulahsu,
I have been doing some tests using the G09 version we have at my school. Part of the problem is that the functional called "LC-wPBE" has gone through numerous revisions. In fact, LC-wPBE is based on the Heyd-Scurseria-Ernzerhof (HSE) functionals. What is called "LC-wPBE" in G09 may not be exactly the same functional we have implemented in NWChem, since the implementation in NWChem is based on the paper by Henderson et al. (J. Chem. Phys. 2008, 128, 194105). This is supposed to be the best version of the functional, and I believe it is what is implemented in Q-Chem.
You might need to try HSEh1PBE, HSE2PBE, or HSE1PBE as the functional. I don't use G09 enough to be more helpful with this problem, unfortunately.
Good luck,
Daniel
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