小范范1989 发表于 2018-5-11 16:30
也许可以试试这个：http://bbs.keinsci.com/thread-9442-1-1.html
PS：sorry，看到你之前的帖子了，也有这 ...
plenty of programs do SO corrections. i used Orca's MRCI program and it works fine and fairly easy to use, see the example input below.
1. you need to specific a "block" or multiple blocks with certain multiplicity or multiplicities, for ground state Br atom it is 2 (hence: NewBlock 2 *, also in xyz 0 2, which is similar to G09 input).
2. you then need to define the active space as with all other CAS-type calculations, basically counting the "important" electrons and orbitals (e.g., CAS(5,3) for the 5 p-electrons and 3 p-orbitals of Br).
3. lastly you should specify how many states you want for obtaining the SO term, i use 5 (Nroots 5) here for Br, which is probably already overkill but again it depends on your specific system.
-----------------------
! ROHF def2-SVP
%MRCI
NewBlock 2 * //计算自旋多重度为2的态
Refs
CAS(5,3)
End
Nroots 5
End
SOC
DoSOC True
End
End
* xyz 0 2
Br 0.0 0.0 0.0
*
sobereva 发表于 2018-5-12 04:05
随便贴个例子，来自ORCA论坛
sobereva 发表于 2018-5-12 04:05
随便贴个例子，来自ORCA论坛
qazwer 发表于 2020-3-3 17:50
老师您好，不太理解在http://sobereva.com/411中第一部分所说的这句话：“当考虑旋轨耦合后，就没有诸如 ...
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