Thanks Giuseppe!
BTW, we devised a simple procedure to deal with these unbound anions:
https://arxiv.org/abs/1906.00822
nic
On 18/08/2019 18:45, Giuseppe Mattioli wrote:
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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Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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