[molpro-user] Si(3P) ccsd(t)

[Arfon Smith]

Hello molpro users

I am trying to calculate the energy of the triplet P ground state of Silicon.  I wish to freeze the 1s, 2s and 2p orbitals.

I have been using the input :

***

print,orbitals
geometry={Si}
basis=VTZ


hf;occ,3,2,2,0,1;closed,3,1,1,0,1;wf,14,4,2;
rccsd(t);core,2,1,1,0,1;occ,3,2,2,0,1;closed,3,1,1,0,1;wf,14,4,2;


---

I am currently trying to repeat a calculation and know what energy I'm after but I seem to be a bit out.  Is the above input correct for a 1s 2s 2p frozen core?

Many thanks

Arfon Smith

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