geometry optimization by CDFT+COSMO

Just Got Here

9:49:03 AM PDT - Tue, Mar 31st 2015
I have tried several geometry optimization by CDFT in the COSMO model. It seems the optimization will never get converged not matter how do I play with the starting geometries. I have found some information which was posted almost two years ago below as: Quote:Bert May 24th 6:54 pm It looks like CDFT and COSMO do not work together properly. Without the CDFT the energy calculation will converge, with the CDFT the energy calculation will not converge in the COSMO step. There is as of now no quick fix for this problem. Bert So I am wondering whether the combination of CDFT and COSMO has been fixed in your latest version 6.5. Thanks a lot! Jin

Forum Vet

1:29:15 PM PDT - Wed, Jul 29th 2015
I have just discovered that the CDFT implementation had a pretty problematic bug since version 6.3. I have found the fix for it, and the patch for 6.5 is available at http://nwchemgit.github.io/images/Cdft.patch.gz