[ADF-LIST] Geometry optimization did not converge -

Erik van Lenthe vanlenthe at scm.com
Fri Feb 26 12:26:54 CET 2021

Dear Rabah,

The problem in this case is the input structure.
It is very far from a normal 3-dimensional molecule, with normal bond 
lengths and normal angles.
Some atoms are very close.
Possibly the coordinates are from some 2-dimensional approximate structure
(the z-coordinate of the atoms is zero).
The starting point is so far from a real molecule that ADF has problems.
In this case ADF will not give any useful results.
Solution is to start with a more sensible 3-dimensional structure.

Best regards,
> 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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