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How to calculate spin-orbit matrix elements

Posted: 23 Mar 2017, 13:10
by cassie
Dears,
I want to calculate spin-orbit coupling matrix element between the first excited singlet state (S1) and triplet state (T1),By reading relevant information I wrote a input file, but it did not end normally, I want to know where the mistake and how to correct , I hope someone can give me some advice,thank you!