[molpro-user] Where have the cc-pwCVXZ basis sets gone?

[Kirk Peterson]

Benj,

you can use the diffuse functions from the standard cc-pVnZ basis  
sets to use with
the cc-pwCVnZ basis sets to make aug-cc-pwCVnZ ones.  Actually it  
looks to
me like these are actually available on the EMSL site, but perhaps  
only the new one:
http://gnode2.pnl.gov/bse/portal
which is really the only one there that is currently maintained anyway.

regards,

Kirk

On May 26, 2007, at 12:17 PM, Benj FitzPatrick wrote:

> Hello,
> I was hoping to use the cc-pwCVXZ and aug-cc-pwCVXZ basis sets for  
> zero core
> electron CCSD(T) calculations.  According to some old release notes  
> these were
> included starting with 2002.9, but I can't find them in 2002.10,  
> 2006.1, or in
> the website's basis set library.
>
> I did a short search (google and scifinder) to see papers that  
> mentioned them
> (hoping to find some saying why they might not be favored), but I  
> didn't come up
> with much past the original work by Dunning and Peterson.
>
> I found the cc-pwCVXZ basis sets on the pnl basis set order form,  
> but not the
> augmented one.  My question is, are these available in MOLPRO and  
> I'm just not
> calling them correctly (basis=cc-pwcvdz;) or do I have to get them  
> from another
> source?
>
> Thanks,
> Benj FitzPatrick
> University of Chicago
>
> link to changelog:
>
> http://www.molpro.net/info/molpro2006.1//doc/README_2002.9
>
>