[ADF-LIST] Geometry optimization did not converge -

Rabah.Mouras Rabah.Mouras at ul.ie
Fri Feb 26 09:47:44 CET 2021

Hello team,

Sorry I’m still learning how to use the ADF for COSMO-RS.

I’ve a quite big molecule and I’m spending lot of time to get the geometry optimized, but the either the geometry did not converge or SCF not completely converged.

I’ve also got warnings like: SCM ADF WARNING: rtsafe exceeding maximum iterations.

I need you help and if you can give me some trick to follow.

I’m attaching the molecule structure, the log file and the last input I’ve used.

Your help is much appreciated.

Best regards

Rabah



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