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

[Stefan Knippenberg]

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
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