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Hello,
Thanks for the reply. Concerning the IOp, should I use the same used in the example "IOp(9/40=4)" ? I'm using a Gaussian16 rev A03.
Hi everybody,
I've performed a TDDFT calculation and I've successfully calculated the integral overlap between HOMO and LUMO. Now I'm looking forward to calculating the overlap between HONTO and LUNTO at singlet (S1) and triplet (T1) states. Could you guid me please to performe it?
Thank you.
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