[Columbus] The problem for determining the spin configuration

[이인성 (화학과)]

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 H2 monomer -> sigma_g has 1 e-, sigma_u has 1 e-

  another H2 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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