CCL: Why on increasing the SCF maxiter, the undesired modes vanish?

Dear Sumangla,

As long as you use the same basis set and functional (and perhaps solvation model) the differences in the energies and geometries between ORCA 4.2.1 and ORCA 5.0 should be very small. ORCA 5.0 uses larger and more accurate grids by default but again, the differences should be really small. 

Good luck! 
Frank Neese 

Am 23.11.2021 um 13:33 schrieb Sumangla Arora arorasumangla[]gmail.com <owner-chemistry[]ccl.net>:

Dear Neese and Christoph,

I have completed the full project using Orca-4.2.1. Only two transition states are not converged. Can I use Orca-5.0 to find these two transition states although all geometries are calculated using Orca-4.2.1?


Thanks

Sumangla


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Prof. Dr. Frank Neese 
Department of Molecular Theory and Spectroscopy
Max-Planck Institut für Kohlenforschung 
Kaiser-Wilhelm-Platz 1
D-45470 Mülheim an der Ruhr 
Germany
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