[molpro-user] questions about SCS-MP2

[Tatiana Korona]

Hi,

Another thing is that DF-MP2 is available without symmetry, while in the 
attached fragment of the output we see that the calculation is performed with 
symmetry. This will be probably the next error after the DF-basis issue is 
solved..

Best wishes,

Tatiana

  On Fri, 9 Jan 2015, Grant Hill wrote:

> 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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>
>
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND