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12:35:55 PM PDT  Mon, Oct 15th 2012 

I was looking at the DZP+diffuse (Dunning) basis sets earlier today, and the diffuse sfunctions appear to be missing for several elements. For example:
C should have an uncontracted sfunction with an exponent of 0.04302
N should have an uncontracted sfunction with an exponent of 0.06029
O should have an uncontracted sfunction with an exponent of 0.08227
F should have an uncontracted sfunction with an exponent of 0.1049
The eventempered diffuse pfunctions appear to be present though.
I have not looked at other elements.




Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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7:19:58 PM PDT  Wed, Oct 17th 2012 

This is interesting as this must have been in the libraries since their inception a long time ago. I'll dig up the paper and make sure to correct this.
Thanks,
Bert
Quote:Tschumper Oct 15th 8:35 pmI was looking at the DZP+diffuse (Dunning) basis sets earlier today, and the diffuse sfunctions appear to be missing for several elements. For example:
C should have an uncontracted sfunction with an exponent of 0.04302
N should have an uncontracted sfunction with an exponent of 0.06029
O should have an uncontracted sfunction with an exponent of 0.08227
F should have an uncontracted sfunction with an exponent of 0.1049
The eventempered diffuse pfunctions appear to be present though.
I have not looked at other elements.




Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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10:24:41 AM PST  Thu, Dec 6th 2012 

Working to find the original book chapter

I have not been able to get a copy of the book chapter where the diffuse basis sets for this series are described, and no changes have been made so far. Do you actually have the book chapter?
Thanks,
Bert



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