[molpro-user] questions about SCS-MP2

[Wanlu Li]

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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