[molpro-user] What does "no convergence in dis1" mean?
cherry4022 at yahoo.com.tw
Tue Sep 20 18:15:15 CEST 2016
Dear Molpro users, I’m running an excited-state geometry optimization of a singlet diradical molecule,using state-average CASSCF.
The OPT ran about ten iterations and the values of DE, GRAD and STEP become closer to the threshold. And the structure maintains almost symmetric in the progress.
However, I found the following message after 10 steps optimization: no convergence in dis1, ss= 0.324350611092190 no convergence in dis1, ss= 0.226045759634780
The iteration close to this step has quite larger DE, GRAD and STEP values, which is like re-calculate optimization from the beginning.
Most importantly, the structure change to asymmetric conformation – one ring maintains phenyl ring and another is like the chemical structure of cyclohexa-1,4-diene (it is like.. without aromaticity).(The input structure is symmetric with one phenyl ring on the right and one phenyl ring on the left. It has Cs symmetry but the setting in input file is “nosym”.)
Does anyone know what "no convergence in dis1" means?Any comments about this message are always welcome. Thank you!
Sincerely, Cherry, Chun-Jui Tan
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