[molpro-user] Ionization potential of Hf atom using ECP

Hyungjun Kim hyungjun96 at kaist.ac.kr
Thu Nov 6 03:11:12 GMT 2014

Dear Molpro users,

I am trying to reproduce the ionization potential of Hf atom ( J. Chem. Phys, 130, 164108, 2009)
When I did the CCSD(T)/cc-pVTZ-PP calculation, the IP value is slightly different from the reported value.
My calculation gives 150.20 kcal/mol but the reported value is 149.93 kcal/mol.
I think I missed something in the input file.
I have attached my input file here, Any comments are welcome.
basis={ ECP,Hf,ECP60MDF; spdfg,Hf,CC-PVTZ-PP;c,}

{rhf,maxit=100   occ,3,1,1,0,1,1,0,0closed,2,1,1,0,1,0,0,0 wf,12,6,2;}
{uccsd(t) core,1,1,1,0,1,0,0,0}

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