[molpro-user] Au UCCSD(T)-F12

[Zongtang Fang]

Hello,

I am trying to do ccsd(t)-f12 for Au atom at the QZ level with molpro 2015.

I got an error message:


" Basis set DEF2-QZVPP/JKFIT generated.   Number of basis functions:   247
 Basis set AVQZ-PP/OPTRI generated.      Number of basis functions:   206
 Cannot find default basis AVQZ-PP for atom Au
 Type=FIT
 Context=MP2FIT"


Seems like MP2FIT generation messed up.

I do not have problem with aD and aT.

Is this a bug or something wrong with my input ?

Thanks.

Zongtang





My input:


***,Cu, Doublet,

 geomtyp=xyz
 geometry={
 1
 in angstroms
   Au     0.000000    0.000000    0.000000
 }

 basis=avqz-pp

 {hf;occ,4,1,1,1,1,1,1,0;closed,3,1,1,1,1,1,1,0;wf,19,1,1;}
 {uccsd(t)-f12,ri_basis=avqz-pp/optri,df_basis=avqz-pp;}
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