QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Leonardo on March 12, 2023, 20:49
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Dear Colleagues,
I'm trying to use QATK for the first time and I would like to calculate the absorption spectrum of the Si20H20 fullerene (see attached Si20H20_OPT.py).
The calculation runs without any problem, but to my big surprise the off-diagonal elements of the absorption tensor turn out to be about 4 times stronger than the diagonal ones.
This looks quite strange to me, but I have not found a way to diagonalize the tensor.
Any help or hint would be highly appreciated.
With many thanks in advance!
Leonardo