| 3:19:19 PM PDT - Mon, Jul 2nd 2012 |
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Yes, it is a big big system (a couple thousand atoms). I'm using a baby basis-set (sto-3g) but, frankly, I was simply trying to push the limits of what I could do with NWCHEM.
I'm using a version of NWCHEM that has been installed by the sysadmin and I'm not sure it is easy to fix the header file and recompile.
I think my best option is probably to try to reduce the system size!
Thanks for your quick help!
Vincent
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