How to calculate spin-orbit matrix elements

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
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!
Attachments
SOC-S1-T1_test.out
(114.21 KiB) Downloaded 302 times
SOC-S1-T1.dal
(228 Bytes) Downloaded 364 times

Post Reply

Who is online

Users browsing this forum: No registered users and 8 guests