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Re: Any experience with cc-pV5Z without h-functions for 2nd row elements?

Thomas Pijper
thomaspijper@hotmail.com


Hi Slawomir,

My experience with cc-pV(5-h)Z is limited, but in the cases where I have used it I found it always yields energies and geometries closer to the complete basis set than cc-pVQZ. On the other hand, I found its use limited due to the amount of basis functions involved, even with h functions removed.

Experience with the full cc-pV5Z sets I do not have. I recall Frank Jensen writing that high angular momentum functions are important for recovering electron correlation in post-Hartree-Fock methods, so it might perform well with those. If someone has used these sets I too would like to learn about their experiences.

By the way, I've on occasion used pc-4 with h functions removed. I found it to behave erratically in its convergence towards the CBS, though this is based on a very small amount of results.


Kind regards,
Thom



On Thu Nov 28 '13 7:53pm, Slawomir Janicki wrote
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>Does anyone have any experience using cc-pV5Z without h-functions for 2nd row elements? I was thinking about putting together a Firefly basis set library like that.

>Apparently GAMESS-US was ignoring the h-functions until release 2013R1 rather than stopping like Firefly. I wonder how do the results compare to the full cc-pV5Z basis set.

>Going to check the turkey in the oven...

>Cheers,
>Slawomir


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