[Columbus] The problem for determining the spin configuration

[Hans]

Dear Seong,

You can get the full spin occupation information for each configuration, 
you only have to remember that COLUMBUS is using the Graphical Unitary 
Group Approach to construct configuration state functions (csf) and not 
determinants.
The information about the orbital occupation you can find in the file 
cipcls of the LISTINGS directory. To understand the notation, I 
recommend that you look at the introductory lectures of the recent 
Columbus workshop in Tianjin 
(http://www.univie.ac.at/columbus/workshops/Tianjin2016/Lectures/). A 
summary of what you need to know is given in cic_methods_hans.pdf p. 13, 
and in more detail in the talks by Ron Shepard, Tianjin.2.pptx.pdf. 
There you can find also more references.
In practice, you need only know very few things to be able to analyze 
the configurations.
Another way is to convert the GUGA csfs into a determinant 
representation. This has to be done interactively using the program 
$COLUMBUS/cipc.x. At the moment I cannot give you the details of the 
sequence of answers to the interactive cipc.x input.
Felix, could you please indicate what path in cipc one has to take to do it?
Please let us know when you have further questions.
Best regards, Hans


On 3/20/2017 11:27 AM, 이인성 (화학과) wrote:
> Hello, developers for COLUMBUS7.0
>
>
> I am In Seong Lee and I have a question for determining the spin
> configuration.
>
>
> I run MCSCF and MRCI calculation with hydrogen dimer system.
>
>
> From mcpcls, cipcls, natural orbitals, I can know that the electronic
> configuration of certain excited state is following.
>
> (I denote the bonding orbital as sigma_g and the anti-bonding orbital as
> sigma_u for each monomer.)
>
>
> ex) one H_2  monomer -> sigma_g has 1 e-, sigma_u has 1 e-
>
>   another H_2  monomer -> sigma_g has 1 e-, sigma_u has 1 e-.
>
> (For ground state, one hydrogen monomer has 2 e-s in sigma_g, the other
> hydrogen also has 2 electrons in sigma_g)
>
>
> In this excited state, I want to know which electrons have which
> direction of spin.
>
>
> In other words, for example, 1sigma_g: up, 1sigma_u: up, 2sigma_g: down,
> 2sigma_u: down.
>
> (In this sentence, 1 means one hydrogen monomer and 2 indicates the
> other monomer.)
>
> Or, 1sigma_g: up, 1sigma_u : down, 2sigma_g: up, 2sigma_u: down, etc.
>
>
> Therefore, I want to check the spin information for each certain excited
> state.
>
>
> How can I check this information from which file?
>
>
> Thanks for reading my mail.
>
>
> In Seong Lee.
>
>
>
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