| 6:19:52 AM PDT - Wed, Jul 27th 2011 |
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| I have NWChem 5.1 and orbital locking does not work. With a few hacks it was possible to re-enable the max_ovl functionality in DFT, but the corresponding LOCK functionality in Hartree-Fock is more problematic and does not work when re-enabled. I am trying to re-engineer the logic of the ddscf/uhf.F subroutine so that LOCK will function, but I would greatly appreciate some help if at all possible. Is there any version of NWChem in which this functionality actually does work as advertised, or are there plans to make it so?
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