[molpro-user] df_basis

[Grant Hill]

Dear Piotr,

In short, the answer may be 'none'. 

But in an attempt to provide a more practical suggestion, perhaps you could use vdz/jkfit for df-hf and vdz/mp2fit for df-mp2. Personally, I would test this for the atoms to see how large the DF errors are before proceeding with production calculations.

Larger fitting sets may reduce the error, with the caveat that the calculation may take longer than the conventional implementation.

Hope this helps,

Grant


On 29 Feb 2012, at 11:40, Piotr J. Bardziński wrote:

> Dear Listmembers,
> 
> I wanted to ask, if someone knows which 'df_basis' will be appropriate 
> for 6-31g(d) basis set?
> 
> The input was attached below...
> Thank you in advance for all suggestions.
> 
> Best regards,
> Piotr
> 
> ***,  text
> memory,175,m
> 
> basis=6-31g(d)
> gdirect;
> geomtyp=xyz
> nosym,noorient
> geometry={
> (...)
> 
> {df-hf,df_basis=vdz; wf,charge=2}
> {df-mp2}
> e_dimer=energy
> 
> 
> 
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