X2C basis sets

[Jacky LIEVIN]

Dear all,

I wonder which reference to use for the VnZ-X2C, AVnZ-X2C and CVnZ-X2C basis set series in the molpro basis library?

Thanks in advance,

Jacky

[Peterson, Kirk]

Hi Jacky,

 

for the light elements, please just cite the Molpro program (particularly the newer JCP paper) since I just put those together without any intention of publishing them separately.

 

best regards,

 

-Kirk

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[Karl Irikura]

Hi Kirk,

Is there a version available in CFOUR format?  I have a calculation to run in MRCC where I'd like to use this basis set (to be consistent with Molpro results).  My atom is oxygen. 

Thanks and best regards,

Karl

[Karl Irikura]

Sorry, I should have said I'm looking for the aug-cc-pwCVQZ-X2C set (for O atom) specifically. 

Thanks,

Karl

On Friday, March 11, 2022 at 10:35:02 AM UTC-5 peterso...@gmail.com wrote:

[peterso...@gmail.com]

Hi Karl,

unfortunately not, you’ll have to cobble one together.  You can get the aug-cc-pVQZ-X2C set in CFour format from Grant Hill’s cc-Repo site and then manually add in the usual uncontracted  tight functions to make the core-valence set.

best regards,  -Kirk

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