Quote:Niri Feb 29th 8:19 pmHi Davide,
Looks like you have requested too many roots. You probably don't have 20 excited states with 3-21G*.
Increase the basis set size or reduce the number of roots. I'll make a note to add a clearer error messge.
Best,
-Niri
niri.govind@pnnl.gov
Dear Niri,
the problem is not related to the numer of roots requested or to the use of a small basis set:
using NWChem 6.0 everything was fine and the test ended normally (as I reported in my previous post).
The TDDFT calculation aborts only using the 6.1 release of the code.
Thank you very much for your kind reply.
All the best,
Davide
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