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

[Charles Wood]

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