Author Topic: ESCF calculation with COSMO and symmetry  (Read 322 times)

Sapphire_13

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ESCF calculation with COSMO and symmetry
« 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