| 12:16:06 PM PDT - Fri, Jul 5th 2013 |
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Quote:Jhammond Jun 7th 12:12 am"T(0) DIIS level shift : 0.20D+00" indicates you set the level shift for the CCSD amplitude solver properly.
I find that CCSD does not always converge with diffuse basis sets. This is due to unfortunate realities of numerical linear algebra. I wish I could give you a better answer than this.
Another thing I noticed is, at each DIIS step, the energy decreases a little bit (very small, maybe 10-9 Hartree). So will it make sense if I make the maxiter in SCF really large and use DIIS to decrease the residuum?
Thank you very much
SR
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