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

Rabah.Mouras Rabah.Mouras at ul.ie
Fri Feb 26 12:57:17 CET 2021

Thanks Marcel

From: ADFlist <adflist-bounces at scm.com> On Behalf Of marcel.swart at gmail.com
Sent: Friday 26 February 2021 11:39
To: adflist at scm.com
Subject: Re: [ADF-LIST] ADFlist Digest, Vol 80, Issue 5

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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<mailto: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>

vCard
addressbook://www.marcelswart.eu/MSwart.vcf

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