| 2:16:16 PM PST - Tue, Feb 26th 2013 |
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Hi Karol,
I'm aware of that. And the built-in MP2 procedures would be my preferred option, and I have used them in the past. However the built-in MP2 procedures require a RHF or UHF starting point. I have a ROHF starting point, so I can't use the built-in MP2 procedure. (I've already done UHF MP2 calculations on this molecule, but the system has a lot of spin-contamination so UHF results are too unreliable, and I therefore want ROHF MP2 results) A new feature of enabling MP2 on ROHF starting points would be nice for future releases. Anyway, that's why I'm using TCE, because it's currently nwchem's only documented way of doing ROHF MP2 calcs.
I don't particularly mind the inefficiency of the TCE's MP2 implementation. I just want it to work. The documentation says that the TCE should be able to do MP2 calculations from an ROHF starting point but no matter what IO / 2emet / memory settings I use, I am unable to get it to run without an error. Even the settings I supplied above, which I normally find to be helpful for problem cases, are not working.
Thanks,
Andrew
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