| 6:59:59 AM PST - Thu, Dec 1st 2016 |
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Thanks for your help, Edoapra!
You're right, I noticed even Turbomole uses the Weigend Coulomb Fitting set in its standard settings, but writes "def2-SVP" on top of the auxbasis file, which was actually the reason i got confused and took def2-SVP into the nwchem input.
The gradient calculation works with your proposed input. I've got .cdfit, .db and .movecs files in my output folder. I also got my initial optimization to work. There was a keyword "cgmin" in the dft section, which I had copied from some sample input (I don't really need it). After deleting it, the error disappeared. So the quadratic convergence algorithm seems to be kind of a problem together with ri-dft.
Thanks again!
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