missing diffuse functions in DZP+diffuse basis sets
Just Got Here
1:35:55 PM PDT - Mon, Oct 15th 2012
I was looking at the DZP+diffuse (Dunning) basis sets earlier today, and the diffuse s-functions appear to be missing for several elements. For example:
C should have an uncontracted s-function with an exponent of 0.04302
N should have an uncontracted s-function with an exponent of 0.06029
O should have an uncontracted s-function with an exponent of 0.08227
F should have an uncontracted s-function with an exponent of 0.1049

The even-tempered diffuse p-functions appear to be present though.

I have not looked at other elements.

Forum Vet
8:19:58 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 pm
I was looking at the DZP+diffuse (Dunning) basis sets earlier today, and the diffuse s-functions appear to be missing for several elements. For example:
C should have an uncontracted s-function with an exponent of 0.04302
N should have an uncontracted s-function with an exponent of 0.06029
O should have an uncontracted s-function with an exponent of 0.08227
F should have an uncontracted s-function with an exponent of 0.1049

The even-tempered diffuse p-functions appear to be present though.

I have not looked at other elements.

Forum Vet
11:24:41 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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