7:31:32 AM PDT - Fri, Jun 28th 2019 |
|
Dear NWchem team,
I wanted to ask you about double hybrids in NWchem. I was wondering whether NWchem calculates the relaxed density during a DHDFT calculation, let's say for B2PLYP. Because I would like to study a few molecules with possibly high degree of correlation, therefore the relaxed density could be very different than the unrelaxed one.
Thanks
|