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- 23 Mar 2017, 13:10
- Forum: Running Dalton
- Topic: How to calculate spin-orbit matrix elements
- Replies: 0
- Views: 12276
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 a...