[ADF-LIST] help regarding NMR-SHIELDING calculation- ADF2019.305

Alexei Yakovlev yakovlev at scm.com
Thu Oct 14 09:40:37 CEST 2021

Dear Tamali,

You need to source the adfbashrc.sh (or amsbashrc.sh) file in your slurm 
script, or make sure it's sourced by non-interactive shells in ~/.bashrc


On 13/10/2021 21:51, Tamali Nag wrote:
> Hi,
> I was trying to run the calculation to find chemical shielding 
> constants using your input file which uses the older version of ADF 
> (2018) (shielding_NLMO_Template1) which I am attaching here, I tried 
> to modify it using the 2019.305 input file from the SCM website 
> however, it seems that even after changing it gives me the error code 
> as given in the screenshot attached. It would be great if I would 
> receive help from you in order to get an example to download the input 
> file that is compatible with 2019.305 ADF version as the cluster I am 
> using uses this, or rather a way that I can figure out what is exactly 
> wrong in my input file that needs to be modified? (any link to reach 
> to the input files would be very useful)
> The screenshot of the error file for TESTSAOP.run (which I modified 
> from the input file from the website----CH4_SAOP.run):
> Please let me know, your help is much appreciated.
> Thank you,
> Tamali
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