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

Tamali Nag tnag094 at uottawa.ca
Wed Oct 13 21:51:39 CEST 2021

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):
[cid:image001.png at 01D7C049.83637D40]

Please let me know, your help is much appreciated.
Thank you,
Tamali
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.scm.com/pipermail/adflist/attachments/20211013/000f036a/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image001.png
Type: image/png
Size: 8975 bytes
Desc: image001.png
URL: <https://lists.scm.com/pipermail/adflist/attachments/20211013/000f036a/attachment-0001.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TESTSAOP.run
Type: application/octet-stream
Size: 1916 bytes
Desc: TESTSAOP.run
URL: <https://lists.scm.com/pipermail/adflist/attachments/20211013/000f036a/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: shielding_NLMO_Template1.run
Type: application/octet-stream
Size: 3910 bytes
Desc: shielding_NLMO_Template1.run
URL: <https://lists.scm.com/pipermail/adflist/attachments/20211013/000f036a/attachment-0003.obj>


More information about the ADFlist mailing list