From NWChem
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| 4:47:20 PM PST - Fri, Jan 6th 2012 |
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Hi Marat,
Thanks for the guidance. To address the 3 points:
- This was how I generated the MO guess. The debug output does indeed suggest to me (naively, judging only by subroutine name) that whatever inconsistency is there first gets found in an QM routine; however, the QM with B3LYP runs fine, and the problem only crops up when I try to run the QMMM. So, the problem doesn't persist in the QM-only runs, so my suspicion was that something occurs in the QMMM setup that is incompatible with what I've tried to do in the QM, e.g., hybrid functionals can't be used or something like that.
- I'll give it a go on another machine.
- I see your point, for troubleshooting I'll give this a try. For production, though, the reason I needed to get an MO input guess from gas-phase QM calculations is that convergence from a simple guess is not going to happen. Lots of transition metals, I even had trouble getting the fragments to converge.
The structure is from a classical MM minimization of the protein. There's nothing funny in the sense of abnormal internal coordinates. The QM region comprises several disjoint peptides and 3 metalloclusters. To get fragment guessing to work, I did need to rearrange the atoms from the prepare order, get the MOs, arrange the atoms back to QMMM order and shuffle the MO coefficients to reflect this, but it doesn't seem the MO reading is a problem.
I'll let you know how tests 2 and 3 above go.
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