[ADF-LIST] Geometry optimization input file

Tamali Nag tnag094 at uottawa.ca
Mon Feb 1 07:17:52 CET 2021

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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