Hello guys.
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.
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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.