[molpro-user] Convergence of Triples in UCCSD(T)-F12 calculation
r.e.tonner at massey.ac.nz
Thu Nov 19 22:12:01 GMT 2009
I performed a series of UCCSD(T)-F12 calculations with the VDZ-F12 basis
set and Molpro2009.1, Patchlevel 20 (binary).
Several calculations converged well except for one radical anion.
After the (converged) UCCSD part I get the error message:
> ?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
> ir12= 257
> ir12= 257
> ?ERROR: NO CONVERGENCE. TRIPLES WILL NOT BE DONE. THIS CAN BE AVOIDED
> USING THE NOCHECK OPTION.
(please find output-file attached).
Is there a way to tweak the convergence in this part of the calculation?
Since the calculation takes about a week to get to this point I would
appreciate any hints.
Thanks in advance
Dr. Ralf Tonner <R.E.Tonner at massey.ac.nz>
Postdoctoral Research Fellow
Centre for Theoretical Chemistry and Physics
New Zealand Institute for Advanced Study
Massey University Albany NEW ZEALAND
Phone (64) 09 414 0800 extn 41545 Fax (64) 09 443 9779
http://ctcp.massey.ac.nz/ and http://www.nzias.ac.nz/
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