How to calculate spin-orbit matrix elements

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cassie
Posts: 1
Joined: 23 Mar 2017, 02:34
First name(s): huijuan
Last name(s): yuan
Affiliation: henan university
Country: China

How to calculate spin-orbit matrix elements

Post by cassie » 23 Mar 2017, 13:10

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!
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SOC-S1-T1_test.out
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SOC-S1-T1.dal
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