[molpro-user] NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD.

[Kirk Peterson]

Charlie,

for open shell ccsd make sure you specify either uccsd or rccsd, otherwise the program will call the closed-shell version.  Note
that both of these use rohf orbitals.

-Kirk

On Mar 19, 2010, at 5:30 AM, Charles Wood wrote:

> Hi there MOLPRO mailing list,
> 
> I'm new to this and I haven't used MOLPRO in a couple of years so I'm 
> learning the ropes again. I was trying to run a single Magnesium ion 
> calculation with a +1 charge, but I keep getting the error in the 
> subject header:
> 
> NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR 
> CCSD. NELEC=  11  NCORE=  5  NCLOS=  1  NOCC=  6  MS2= 1
> 
> 
> In the input I simply added "set,charge = 1" and tried "charge = 1", but 
> to no avail. Where am I going wrong? Is this not the correct way to use 
> the charge flag?
> 
> Thank you,
> Charlie
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