| 8:59:59 AM PDT - Wed, Oct 31st 2012 |
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I see...
with the "set quickguess t" line I managed to converge with b3lyp the c2h symmetry, which now is very close to the c1 structure.
I tried to change functional and use cam-b3lyp, but I had the same problem (mixing of orbitals with the LUMO being lower in energy of the HOMO) even when I included the set quickguess line in my input. To solve this I read in the orbitals from the b3lyp run and I got the right ordering of the orbitals for the cam-b3lyp calculation.
Bert, thank you very much for your support!
Enrico
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