Periodic boundary conditions (PBC) in QM/M or ONIOM
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Just Got Here
11:18:40 AM PST - Thu, Nov 29th 2012
Hello everyone
I'm just wondering if anyone here knows whether or not I can apply periodic boundary conditions (PBC) in an QM/MM or ONIOM job using NWCHEM. As far as I know, PBC is not implemented in Gaussian software for ONIOM jobs.
Thanks
Morteza