Multiplicity not specified

[Megha Anand]

Thanks Conrad! But do you know how I can suppress the atomic code and make 
it behave otherwise. The energy numbers are about 0.1 hartree higher than 
the values I obtained from Gaussian09 program. Any suggestions?

Best regards,
Megha

On Monday, September 12, 2016 at 12:50:19 PM UTC-4, Conrad wrote:
>
> Dear Megha,
>
> I suspect the first part of the output :
>
>
>>    Multiplicity                                                   not 
>> specified
>>
>>     S      2.00  2.00  2.00  2.00
>>
>>     P      6.00  6.00
>>
>>     D      6.00
>>
>>
>>
> is coming from the atomic code. The other parts you've mentioned seem to 
> indicate that the code is behaving as instructed. The usual disclaimers 
> about whether to trust your results or not apply.
>
> Best wishes,
> Conrad
>
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