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

[Kirk Peterson]

Dear Stefan,

can you post some inputs that fail?

regards,

-Kirk

On Mar 20, 2010, at 6:08 AM, Stefan Knippenberg wrote:

> Dear Kirk,
> 
> Recently, I tried to run uccsd calculations also. I found out that only
> uhf and rhf can be combined with uccsd. In the case of uhf, one has to
> mind the complication of the beta- and alpha block. Are you sure you can
> also use rohf - in my tries on water, it failed...
> 
> Thank you,
> 
> Stefan
> 
> 
> 
> 
> On Fri, March 19, 2010 16:30, Kirk Peterson wrote:
>> 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
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>> 
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> 
> 
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