[molpro-user] questions about SCS-MP2

[Grant Hill]

Dear Li,

I believe this is a naming problem. Try changing:

set,df;

DF_BASIS=df

to:

set,dfmp

DF_BASIS=dfmp

respectively. My feeling is that df_basis=df forces the loading of a JKFit basis.

Hope this helps,

Grant


P.S. If you are doing some form of DF-MP2 it makes a lot of sense to use a DF-HF reference. You could use the def2-qzvpp/jkfit sets for I and Au in such a case.





> On 8 Jan 2015, at 13:26, Wanlu Li <wanluli0716 at gmail.com> wrote:
> 
> Dear Molpro users,
> I tried to run SCS-MP2 optimization calculation with the help of Molpro2012, but I met some problems when define the density fitting basis sets. 
> The error is:
> 
> 
>  Using ITF DF-MP2 gradient implementation
> 
>  Number of core orbitals:          35 (  13   6  11   5 )
>  Number of closed-shell orbitals:  22 (   8   4   7   3 )
>  Number of external orbitals:     284 (  93  55  86  50 )
> 
>  Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)
> 
>  Cannot find default basis USERDEF for atom Au
>  Type=FIT
>  Context=JKFIT
> 
>  Please specify a default basis or define basis sets for all atoms!
> 
> Certain parts of my input file is:
> 
> basis={
> ecp,Au,ecp60mdf;
> spdfg,Au,ECP60MDF_AVTZ;c;
> ecp,I,ecp28mdf;
> spdf,I,AVTZ-PP;c;
> set,df;
> default,avtz-pp/mp2fit;
> }
> 
> {rhf,maxit=100,orbprint=20;
> wf,nelec=114,sym=1,spin=0,charge=-1;
> !occ,9,2,2,0;
> }
> 
> DF-MP2,SCSGRD=1,DF_BASIS=df,SCSFACS=1.2,SCSFACT=1/3;
> 
> Is there someone who knows how to input the density fitting basis or have some input files to run the SCS-MP2 calculations? Any suggestions would be greatly appreciated.
> 
> regards,
> Li
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