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

[Peterson, Kirk]

Dear Hyungjun,

in this work we actually used symmetry equivalenced HF orbitals, so the input for that part is a bit more complicated than your (symmetry-broken) case below.  I've attached a somewhat simplified version of the exact input used for the paper/calculations referenced below.

best regards,

-Kirk


On Nov 5, 2014, at 7:11 PM, Hyungjun Kim <hyungjun96 at kaist.ac.kr<mailto:hyungjun96 at kaist.ac.kr>> wrote:


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.

symmetry,x,y,z
geometry={Hf}

basis={
 ECP,Hf,ECP60MDF;
 spdfg,Hf,CC-PVTZ-PP;c,
}


{rhf,maxit=100
   occ,3,1,1,0,1,1,0,0
closed,2,1,1,0,1,0,0,0
 wf,12,6,2;
}

{uccsd(t)
 core,1,1,1,0,1,0,0,0
}



---------------------------------------------------
Hyungjun Kim, Ph. D. Student,
Quantum Chemistry Laboratory, Department of Chemistry,

Korea Advanced Institute of Science and Technology [KAIST],
Daejeon 305-701, Korea
e-mail: hyungjun96 at kaist.ac.kr<mailto:hyungjun96 at kaist.ac.kr> or hyungjun96 at gmail.com<mailto:hyungjun96 at gmail.com>

phone : +82-42-350-2861

mobile phone : +82-10-8537-5051

web : http://qclab.kaist.ac.kr



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