[ADF-LIST] Geometry optimization input file

Henry Chermette cherm at ipnl.in2p3.fr
Mon Feb 1 09:42:08 CET 2021

look at the message: 

ERROR DETECTED: (almost) coinciding atoms or point-charges 

and check your geometry ;-) 



----- On 1 Feb, 2021, at 07:17, Tamali Nag <tnag094 at uottawa.ca> wrote: 

> Attached here is the input file that I tried to perform the optimization with
> which didn’t work. Please help me with this.

> From: Tamali Nag
> Sent: February 1, 2021 1:00 AM
> To: adflist at scm.com
> Subject: Geometry optimization input file

> Hello,

> I have a doubt regarding the creation of an input file to run the geometry
> optimization of a molecule. The basic doubt is I have ADF version 2019.305
> installed on my cluster and I would like to perform a geometry optimization of
> a molecule where I would like to optimize the Hydrogens, so I see the “GEOVAR”
> keyword doesn’t seem to work with this new version but I tried without it, but
> it seems to give me an error in my output file still. Is there any example or a
> particular pattern that I should be following regarding the optimization of the
> Hydrogen atoms of a molecule while trying to do a geometry optimization?

> Thanks,

> Tamali

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Henry Chermette 

Université Lyon 1 et UMR CNRS 5280 Institut Sciences Analytiques 
F-69622 VILLEURBANNE Cedex. 
e-mail: Henry.Chermette at univ-lyon1.fr e-mail: cherm at in2p3.fr 
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