[adf-list] adflist摘要,第80卷,问题5

Marcel Swart(Gmail) Marcel.Swart在Gmail.com
Frib 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在Gmail.com  <mailto: Marcel.Swart在Gmail.com >

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