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

[Hans-Joachim Werner]

Dear Molpro Users,
note that uccsd and rccsd can only be used with ROHF reference  
functions, NOT with UHF!
Best regards
Joachim Werner

Am 20.03.2010 um 14:08 schrieb 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
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user