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Re^2: Question on CSFs: the same CSFs in the WF expansion

GrEv
grevgen13@gmail.com


Dear Alex,

Thanks for your response.
Just curious, is it possible to retrieve (with a print option) the spin configuration of each (same) orbital configuration?

Best regards,
Evgeniy

On Fri May 6 '16 10:01pm, Alex Granovsky wrote
----------------------------------------------
>Hello,

>below, "OCCUPANCY" means orbital configuration.

>There exist CSFs with identical orbital configuration but with
>different spin coupling. This is what you see in your output.

>Kind regards,
>Alex Granovsky
>
>
>On Fri May 6 '16 8:59pm, GrEv wrote
>-----------------------------------
>>Hello,

>>I wonder how to interpret the same CSFs (configurations) in the WF expansion in a CASSCF calculation. In particular, I have the following expansion for a singlet (excited) state:

>>     CSF      COEF    OCCUPANCY (IGNORING CORE)
>>...
>>    67033   -0.060115  222211101000
>>    74594   -0.114228  222211101000
>>...
>>    88706    0.066301  222121110000
>>   118407    0.162652  222121110000
>>...

>>As can be seen, CFSs 67033 and 74594 as well as 88706 and 118407 look the same, though contribute with different coefficients. I guess these are let's say \alpha \alpha \beta \beta and \alpha \beta \beta \alpha configurations, i.e. double-excitation of the parallel and anti-parallel by spin electrons (like in MP2). Is it possible to say which of the same configurations corresponds to excitation of parallel and anti-parallel electrons?
>>
>>
>>Best regards,
>>Evgeniy


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