I would recommend you try the recently released NWChem 6.1.
Bert
Quote:NickJackson Mar 29th 4:00 pmDear 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 |