| 9:00:34 AM PDT - Thu, Mar 29th 2012 |
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Dear NWCHEM Users,
I am currently trying to run CDFT geometry optimizations in parallel on NWCHEM 6.0, and am receiving things like increasing energies and unrealistically large gradients. I read online that parallel CDFT had issues back in April/ May of 2011, but I could not find if this bug has been resolved and implemented in a current version. Also, running in serial, where CDFT does work, is not an option for the systems I am working on. Does anyone know what the current status of this problem is?
Thanks,
Nick
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