TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: Sapphire_13 on December 14, 2018, 11:12:35 am

Title: ESCF calculation with COSMO and symmetry
Post by: Sapphire_13 on December 14, 2018, 11:12:35 am
I am running excitations on uranyl complexes using B3LYP and TDA in TURBOMOLE version 7. I successfully completed these for the gas phase (looking only at the A1 excitations), but when I add solvent using COSMO I get the following error message:

" Orthogonal subspace update failed - check your input  !"

My control files are essentially the same, so I am unsure what the problem is.

Any help would be much appreciated!

-Sapphire
Title: Re: ESCF calculation with COSMO and symmetry
Post by: finrod on August 29, 2019, 04:03:21 pm
Disclaimer I don't claim to understand the technical aspects ("orthogonal subspace update") nor the uranyl chemistry.

However, in my experience excitations are quite sensitive to the given geometry, especially when electronic states are beginning to interact with each other. Have you tried re-optimising the geometry of your complex first (e.g. with solvent environment), and then run the excitation afterwards? Sometimes finding and reproducing sensible geometries takes up a lot of time.
Also, depending on your molecule or the properties of your specific excitation, e.g. excitations with strong CT character, you might also need to find a more adequate functional. Try screening the relevant literature.

Good luck!