Dear Brendan
It is apparently the opposite. Cyanide ion CN- is isoelectronic with
CO, and it is a diamagnetic ion. The expected result should be
therefore that you have found. However, be careful. As opposed to HCN,
CN- should not be stable in gas phase. Check your results, because due
to such an instability, an due to the limitations of GGA
exchange-correlation functionals, your HOMO might be unbound.
HTH
Giuseppe
Brendan Smith <[email protected]> ha scritto:
Hello QE experts.
I am trying to initialize a triplet ground state in which 2 unpaired
electrons (either both alpha or both beta) exist. Can someone please take a
look a my input to see if everything looks OK? Attached is my input file.
Please note, that an extra electron has been added to the cell, giving a -1
overall charge.
Apparently, such a triplet state is supposed to be energetically lower than
the singlet ground state, but I find the singlet ground state to be lower
in energy.
Thank you,
Best,
Brendan A. Smith
State University of New York at Buffalo
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <[email protected]>
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