[ADF-LIST] ADFlist Digest, Vol 80, Issue 5

Marcel Swart (GMail) marcel.swart at gmail.com
Fri Feb 26 12:38:38 CET 2021

Your geometry is wrong. It is completely flat.
Please build it from scratch with the ADF-GUI.

> On 26 Feb 2021, at 12:12, adflist-request at scm.com wrote:
> 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

Marcel Swart
ICREA Research Professor at University of Girona
Director of Institut de Química Computacional i Catàlisi

Univ. Girona, Campus Montilivi (Ciències)
c/ M.A. Capmany 69
17003 Girona, Spain

www.marcelswart.eu <http://www.marcelswart.eu/>
marcel.swart at gmail.com <mailto:marcel.swart at gmail.com>

addressbook://www.marcelswart.eu/MSwart.vcf <addressbook://www.marcelswart.eu/MSwart.vcf>
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