[molpro-user] Counterpoise correction for Na+He

jklos at umd.edu jklos at umd.edu
Mon Feb 8 14:53:18 GMT 2010

Dear Yang, 

In your attached output the dimer calculation have 1 orbital correlated in 
CCSD(T), the one belonging to He:

Number of core orbitals:           5 (   3   1   1   0 )
 Number of closed-shell orbitals:   1 (   1   0   0   0 )

When you dummy He you end up with no occ card with only core orbitals, so 
ccsd have nothing to correlate. You need to use occ card for a dimer and Na+ 
monomer to move 3s shell of Na out of the core and use core,2 card in ccsd(t). 

Jacek Klos

---- Original message ----
>Date: Mon, 8 Feb 2010 10:20:10 +0000
>From: "Yang, Shengfu F. (Dr.)" <sfy1 at leicester.ac.uk>  
>Subject: [molpro-user] Counterpoise correction for Na+He  
>To: molpro <molpro-user at molpro.net>
>Dear All,
>I still have problem with the counterpoise correction for the HeNa+ complex. 

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