| 12:02:39 PM PST - Sun, Nov 27th 2011 |
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Quote:Neil Nov 27th 1:33 pmAs different atoms in geom mean different basic functions and different number of basis functions if you use basis sets from NWChem default libraries. That's the reason why you can't use the bare cluster as an initial guess for H2 one. There must be some way to keep the basis functions unchanged to do it.
But when you use a system with triplet O2 as an initial guess for a system with quintet O2 , I think it's OK.
I'm not sure that I understand. The TM atoms are in the same order in both cases (say, the first 55 atoms) and the last two are the hydrogens. I don't see why there would be any basis set confusion. Also, you misunderstand what I was asking regarding the spin states. What I'd LIKE to be able to do is to calculate the bare cluster in, say, a triplet spin state and then add an O2 and see what happens if it retains two alpha electrons and hence the multiplicity goes up to five. Using the KS-orbitals/density (not just the geometry) from the cluster+adsorbate system converged on the triplet surface as an initial guess on the quintet surface leads to all sorts of problems in SCF convergence.
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