ADZP/DZP basis: missing atom and invalid basis data
Just Got Here
12:53:17 PM PDT - Mon, May 5th 2014
Hi,

I found that the ADZP and DZP basis sets miss their "Cr" atom data. The original authors' website (http://www.cce.ufes.br/qcgv/pub/) has it.

Also, I suspect there is data corruption or incorrect raw data in the "Te" atom--when dialed, it resulted in this kind of error:

Quote:

java.rmi.RemoteException: An unexpected exception occuredNext contraction ends before the start of the previous one, not allowed!; nested exception is:
com.sourceforge.knecs.util.converters.FormatException: Next contraction ends before the start of the previous one, not allowed!


I suspect the same problems exist in the other sets (ATZP, TZP, AQZP, QZP, etc).

Wirawan

Forum Regular
2:10:29 PM PDT - Mon, May 5th 2014
Hi Wirawan,

I have fixed the DZP and ADZP Chromium basis sets. However there seems to be problem with the original Tellurium basis set. If I request the ADZP basis set for Te from the website you pointed to I get for some of the P functions:

 Te    P

      2.71079969         0.5979879 

      1.23555585         0.3895349 

      0.47667416         0.0876738 

 Te    P

      0.19817871         1.0000000 

 Te    P

      0.07356233         1.0000000 

 Te    P

      0.03542847 000000000.Array

Most of it is OK, but the last P function is rubbish. Something has gone wrong on that website and hence the data we have is invalid (which is probably why the BSE throws an exception). So I will have to chase the original authors to get this fixed.

Nevertheless, thanks for reporting this problem. I provide more information when I have it.

Huub

Forum Regular
2:29:08 PM PDT - Fri, May 9th 2014
Hi Wirawan,

Jorge has now fixed the Tellurium basis set issue on their website. So I have now corrected the basis set on the Basis Set Exchange in line with their data.

Best wishes, Huub


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