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 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. |