Subject: b3lyp convergence in g9?

From: Tatus <[email-masked]>
Date: Tue, 27 Jul 1999 10:16:43 +0200

Dear Collegues,
I did some calculations useing b3lyp method. Quite frequently I got
problem with max & RMS displacement criteria. They are frozen on some
value and additional iterations couldn't change it. Opt=CalcAll or
generating new input-file wasn't helpfull. The same calculation
(molecule) converged without any problem on HF-level.
Without success was also trial with opt=tight scf=tight.
Any other idea how to make my calculation to converge?

Interesting are two lines from log-file:
Cartesian Forces:  Max     0.000142350 RMS     0.000027962
Internal  Forces:  Max     0.000001544 RMS     0.000000431
My calculations are done in Z-Matrix. Why are there so big differeces
bettween values for cartesian and internal coordiantes?

Thanks in advance,

Krzysztof Radacki