[molpro-user] Basis set problem

[Grant Hill]

Dear Aris,

I no longer have a copy of 2006.1 to test this on, but have you tried something like:

basis={
default,vdz
! CALCIUM   cc-pVDZ    (14s,11p,5d) -> [5s,4p,2d]
s, CA , 190000.7000000, 28481.4600000, 6482.7010000, 1835.8910000, 598.7243000, 215.8841000, 84.0124200, 34.2248800, 10.0249700, 4.0559200, 1.0202610, 0.4268650, 0.0633470, 0.0263010
c, 1.13, 0.00022145, 0.00171830, 0.00892348, 0.03630183, 0.11762223, 0.28604352, 0.42260708, 0.25774366, 0.02391893, -0.00495218, 0.00171779, -0.00089209, 0.00024510
c, 1.13, -0.00006453, -0.00049662, -0.00262826, -0.01066845, -0.03713509, -0.09804284, -0.20342692, -0.15244655, 0.48279406, 0.62923839, 0.06164842, -0.01479971, 0.00361089
c, 1.13, 0.00002223, 0.00017170, 0.00090452, 0.00370343, 0.01283750, 0.03475459, 0.07303491, 0.06100083, -0.24292928, -0.48708500, 0.56502804, 0.65574386, 0.02672894
c, 1.13, 0.00000531, 0.00004111, 0.00021568, 0.00088827, 0.00305813, 0.00837608, 0.01741056, 0.01515453, -0.06207919, -0.12611803, 0.17360694, 0.37822943, -0.65964698
c, 14.14, 1
p, CA , 1072.0430000, 253.8439000, 81.3162600, 30.2418300, 12.1011000, 5.0225540, 1.9092200, 0.7713040, 0.3005700, 0.0766490, 0.0277720
c, 1.10, 0.00198166, 0.01612944, 0.07657851, 0.23269594, 0.42445210, 0.37326402, 0.07868530, -0.00599927, 0.00264257, -0.00085694
c, 1.10, -0.00064891, -0.00527907, -0.02581131, -0.08062892, -0.15846552, -0.12816816, 0.25610103, 0.58724068, 0.30372561, 0.01416451
c, 1.10, 0.00013595, 0.00109420, 0.00542680, 0.01674718, 0.03389863, 0.02531183, -0.05895713, -0.15876120, -0.08554523, 0.54464665
c, 11.11, 1
d, CA , 10.3182000, 2.5924200, 0.7617000, 0.2083800, 0.0537000
c, 1.4, 0.03284900, 0.14819200, 0.31092100, 0.45219500
c, 5.5, 1
}

Other cc basis sets in Molpro format can be downloaded from the basis set exchange[1] or the Peterson group website[2].

Regards,

Grant


[1] https://bse.pnl.gov/bse/portal
[2] http://tyr0.chem.wsu.edu/~kipeters/basissets/calcium.html


On 31 Aug 2011, at 13:17, Aris Mitropoulos wrote:

> Dear all,
> 
>  
> I need to do some calculations involving Ca.  However, there are no correlation consistent bases for Ca in my version of MOLPRO (2006.1), only the ones in the attached file.  From them HUZINAGA and AHLRICHS-VDZ work but others give the following error:
> 
>  
>  Library entry CA     S AHLRICHS-TZV         selected for orbital group  1
> 
>  LIBRARY EXHAUSTED
> 
>   Searching for Ca I AHLRICHS-TZV       
> 
>   Library contains the following bases:
> 
>  ? Error
> 
>  ? Basis library exhausted
> 
>  ? The problem occurs in Binput
> 
>  
>  GA ERROR fehler on processor   0                                        
> 
>  
> Is there some way to add a cc basis set for Ca?  Is there any way to correct the aforementioned error?
> 
>  
> Many thanks,
> 
> A. Mitropoulos
> 
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