Problem with cation ccsd calculation

[Tatiana Korona]

On Wed, 23 Apr 2003, Arfon Smith wrote:

> Hello
> 
> I am trying to run a ccsd calculation of Na+, my input is;
> 
> ccsd(t);wf,10,1,0
> 
> After a successful scf calculation the following error is produced
> 
> "INPUT ERROR ON PAIRS CARD"
> 
> I am using MOLPRO 2002.1
> 
> Any help would be greatly appreciated.
> 
> Cheers
> 
> Arfon
> 
> 

Just add "core,0" after ccsd(t).

Tatiana

-- 
Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/kwanty/staff/tania/tania_en.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND

`The man who makes no mistakes does not usually make anything.'
                                       Edward John Phelps (1822-1900)