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 pmIt 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
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