| 3:16:27 AM PST - Tue, Feb 14th 2017 |
|
Thanks for your help, Edo.
Now the calculation converges and I get your same result.
However I still have some doubts in using ECPs:
I compared the eigenvalues obtained in ECP and ALL ELECTRONS calculations and I found sizeable differences, at only 2 eV above the Fermi level. I tried with several ECPs (LANL2DZ, SBKJC, STUTTGART) and all electrons basis sets (DZP, ADZP, Ahlrichs Coulomb fitting), but I always find a difference of about 1 eV in a level just 2 eV above the HOMO.
I expected to find more similar results...
Does anyone have a similar experience on Au clusters?
Thank you
Alessandro
|