Hi everybody:
    I've been having some problems with a calculation recently, and was
wondering if anybody might be able to offer some insight to my problem.
 I'm trying to do a Single Point calculation on a compound that I
obtained a crystal structure for. I'm interested in visualizing the
orbitals near the HOMO-LUMO. My compound contains the metal Mn as well
as an organic ligand. It is diamagnetic at 0K (extrapolated) but begins
to show paramagnetism at 1.7 K. When I initially ran the calculation it
resulted in a non-Aufbau occupation (which doesn't make much sense). I
subsequently ran it with Keeporbitals specified. I was then able to get
an Aufbau ordering, but the calculation will no longer converge. I've
tried adjusting the mixing to 0.001, but this only results in the same
non-convergence (it just takes longer). I'm currently running the
calculation with the TZ2P. Oh, also, the HOMO-LUMO gap which results
from the Aufbau occupation is 0.0006 eV. If anybody has any advice at
all, I'd be very greatful.

Thank you;
Patrick
Received on 2003-04-11 20:01:24