Recently I run RAS-2SF calculation and got the output files.
So I’m trying to analyze the results but there are some problems.
The refered paper is ‘Intra_ and Intermolecular Singlet Fission in Covalently Linked Dimers’ (DOI: 10.1021/acs.jpcc.6b07666) and especially equation (4) ~(7) have been utilized.
It is the result of my calculation.
There are the ratio of GS, LE, ME, CR ratio of the states so I think the highest ratio can determine the states.
For example, State 4 is CR state as CR ratio is highest of them.
Is this method proper to assign the state?
If the upper method is right, this example does not have excited LE states.
Then I cannot calculate equation (7) because the excitation energy of the lowest LE singlet state is needed to calculate this equation.
What can I do to solve it?
Can you explain how to calculate the excitation energy of the lowest excited singlet state in equation (7)?
I know the absolute energy of the ground state but don’t know well how to calculate the excitation energy of it.
Can I regard the difference between HOMO and LUMO as it?
It is the other result.
- There are no any quintet states so I cannot calculate the equation (6).
What can I do for it?
It is quite long questions but if you help me, it is very helpful for me.
Thank you for reading it.