[molpro-user] Density-Fitting + all-electron basis set (e.g. CVDZ) for K - Part 2

[Kirk Peterson]

Dear Hanusha,

attached please find all the available all-electron basis sets for K.  Note that only wCVnZ sets and not CVnZ sets actually exist.  These may be different from the sets used in the 2000 paper you cite below, since at one point Dave Feller had produced some very preliminary K sets. The ones I've attached are more or less the official ones, although not published as yet.

best regards,

-Kirk

-------------------------
Kirk A. Peterson
Professor
Department of Chemistry
Washington State University
Pullman, WA 99164-4630

office: (509) 335-7867
email: kipeters at wsu.edu
web: http://tyr0.chem.wsu.edu/~kipeters/



> On Feb 25, 2015, at 7:31 AM, Hanusha Bhakhoa <hbhakhoa at gmail.com> wrote:
> 
> Dear all,
> 
> 
> 
> Greetings.
> 
> 
> 
> I want to perform a local correlated ccsd(t) computation using the density-fitting approximation for a system containing C, N, H and K atoms.
> 
> 
> 
> First of all, I tried some test calculations on K at HF level before performing the DF-LCCSD(T) computation on my complex system.
> 
> 
> 
> Using an all-electron basis set for K:
> 
> Ø My first choice was a core correlated CVDZ basis set for K. The ‘Default basis set’ (chapter 11.4 – Molpro manual version 2012) shows that CVDZ is available for K; however this basis set for K is not present in the Molpro basis set library.
> 
> Indeed, test computation with CVDZ basis set (an example below),
>  
> ***,Test K Feller CVDZ
> memory,40,m
> 
> geom={K}
> 
> set,orbital 
> 
> basis
> K=cvdz      
> end 
> 
> HF
> ends up with following error:
> 
>  
> LIBRARY EXHAUSTED
>   Searching for K  S CVDZ               
>   Library contains the following bases:
>  ? Error
>  ? Basis library exhausted
>  ? The problem occurs in Binput
>  
> Ø  It is to be noted that CVDZ were successfully used in literature for system containing K.
>                Please see J. Phys. Chem. A 2000, 104, 11414-11419 <https://urldefense.proofpoint.com/v1/url?u=http://pubs.acs.org/doi/abs/10.1021/jp002631l&k=EWEYHnIvm0nsSxnW5y9VIw%3D%3D%0A&r=ndj2Vta%2FisUMMOFOMobgvg%3D%3D%0A&m=gMUrAFF%2FwYXVB56ecvtRSBTI3yMCiONqXegKcX05U4o%3D%0A&s=56503f8edcb44ac791130d8f123d6f54029d9a5ca2607b29563bb4006ed2bae2> as an example.
>  
> Ø  Please also note that I tried some test computations on K, using all-electron basis sets such as Pople’s basis set (available in EMSL basis set library), Ahlrichs-vdz and sto-3g (available in the Molpro basis set library). However, similar to the case of CVDZ, the computations indicate that Pople's basis sets are not available in the library. Ahlrichs-vdz basis set works perfectly well.
>  
> Ø  Can you please advise how can I implement CVDZ basis set in the computation? 
> Is the weighted core WCVDZ basis set available for K?
> Are there any other appropriate all-electron basis sets (e.g. Pople’s basis set) which can possibly be used for K containing systems?
> 
>  It would be grateful if you can help me.
> 
> Thank you.
>  
> Kind regards,
> Hanusha
> 
> 
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