Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Alex Granovsky
gran@classic.chem.msu.su

Google Scholar search on +"cc-pv5z(-h)" reveals ca. 20 papers which
could be of interest here. Some of them can be found in public domain:

http://rsc.anu.edu.au/~pgill/papers/092MolEcorr.pdf
http://arxiv.org/pdf/0908.2041.pdf
http://classic.chem.msu.su/gran/gamess/JChemPhys_134_214113.pdf
http://iqc.udg.es/articles/pdf/iqc362.pdf


All the best,
Alex


On Fri Nov 29 '13 0:05am, Thomas Pijper wrote
---------------------------------------------
>Hi Slawomir,

>>Your experience with pc-4 is interesting. I am not very happy with the entire pc-x family of basis sets either. They seem to converge slower to the CBS limit than cc-pVxZ or xZVPD and HF calculations with the augmented sets are nearly impossible to converge beyond aug-pc-2.

>With RHF and the pc set, I've seen cases where the energy converged slower towards the CBS (compared to cc-pVxZ) while the geometry converged faster. The set seems to have its quirks. I do use it occasionally though.

>aug-pc-x can indeed be though to converge, though aug-cc-pVxZ can in my experience pose problems as well. xZVPD always converges much better, but then again it is not a full augmentation (and it is not designed for general purpose use). :-)
>
>
>Kind regards,
>Thom
>
>
>On Thu Nov 28 '13 11:33pm, Slawomir Janicki wrote
>-------------------------------------------------
>>Hi Thom,

>>Thanks for the feedback on cc-pV(5-h)Z. It looks like I would need to test it before making any commitments.

>>Your experience with pc-4 is interesting. I am not very happy with the entire pc-x family of basis sets either. They seem to converge slower to the CBS limit than cc-pVxZ or xZVPD and HF calculations with the augmented sets are nearly impossible to converge beyond aug-pc-2.

>>All the best,
>>Slawomir
>>
>>
>>On Thu Nov 28 '13 10:36pm, Thomas Pijper wrote
>>----------------------------------------------
>>>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
>>>------------------------------------------------
>>>>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