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

[Stefan Knippenberg]

Dear Kirk,

In attachment you find three files:

uhf - indeed, the errormessage indicates some interesting trouble here,
rohf - not known as a key-word
rhf - which is interpreted as "rhf (open shell)" according to the output,
I see now. This is then rohf as Prof. Werner indicated...

Bye,

Stefan

On Sun, March 21




On Sun, March 21, 2010 17:28, Kirk Peterson wrote:
> 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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>
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