[molpro-user] Counterpoise correction for Na+He
Tim.Wright at nottingham.ac.uk
Mon Feb 8 11:46:26 GMT 2010
the problem is that for Na+ there are no valence electrons, so the
default core is all electrons; hence noe left to correlate in the CCSD
treatment. You need to have a smaller core - use the core command.
Something similar was discussed recently on Li+. We ran into this
problem many years ago.
From: molpro-user-bounces at molpro.net
[mailto:molpro-user-bounces at molpro.net] On Behalf Of Yang, Shengfu F.
Sent: 08 February 2010 10:20
Subject: [molpro-user] Counterpoise correction for Na+He
I still have problem with the counterpoise correction for the HeNa+
complex. From the previous emails, I was suggested problem with valence
and core correlations of electrons, and such basis set should be used.
In addition, OCC card should be used to define the orbitals.
The ground state of HeNa+ is WF,12,1,0; and the grant state of Na+
should be WF,10,1,0; OCC,3,1,1,0 should be the ground state occupation.
Otherwise it will end up with an excited state of Na+ which is
The output file is attached in this email. Can anyone take a look at it
and give me some suggestion on this?
Thank you very much!
Dr. Shengfu YANG
Department of Chemistry
University of Leicester
Leicester LE1 7RH
Tel: +44-116 252 2127
Fax: +44-116 252 3789
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