Author Topic: Decision whether singlet or triplet state in two-component dft  (Read 1729 times)

Leprechaum

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Decision whether singlet or triplet state in two-component dft
« on: February 06, 2015, 02:00:28 pm »
Hello everybody,

i did an excited state calculation with two-component dft (pbe) and cosmo with a closed shell ground state (i used $kramers).  At the end of the output i get a summery about the participated states for each excitation. So I calculated the mos with $pointerval mo 1-x real.

I thought for example an excitation  122 -> 124 is a singlet one and 122->125 is a triplet one because even numbers belongs to the same spin and odd numbers belongs together. Is this assumption right and if not, how is it possible to decide if an excitation is a singlet or a triplet one?
best regards
« Last Edit: February 06, 2015, 02:02:50 pm by Leprechaum »