[ADF-LIST] SOC矩阵中的三重态的余亮

Spyroulla Mavrommati. Mavrommati.pyroula在Ucy.ac.Cy.
2019年9月25日星期三14:49:34

Dear ADF users,

                          I am interested in computing the spin-orbit coupling (SOC) matrix elements between singlet and triplet excite states of a molecule. As far as I understand, the SOC matrix is written in the basis of singlet states and the three sublevels of each triplet state with ms = 0, +1.  It was easy to see that the first state of a triplet manifold in the SOC matrix, correspond to the triplet state with ms = 0. However, it is not clear which one of the other two states correspond to the triplet state with ms = 1 and which one to the triplet state with ms = -1. How can I find this?

I look forward for your suggestions.

Regards,
Spyroula
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