I asked Yang Ha, who just did a workshop on Orca, about this problem.
Here's what he had to say:
mam
-------- Forwarded Message --------
Subject: Re: [QE-users] Absorption spectra for systems with unpaired
electrons (Yang Liu)
Date: Fri, 13 Aug 2021 08:41:07 -0700
From: Yang Ha <[email protected]>
To: Matthew Marcus <[email protected]>
Hi Matthew,
I am not too sure about what he means by systems with unpaired
electrons. If he means open shell singlet, then it is not a software
issue, but method issue. ORCA has the function to do so called Brokensym.
However, the excitation state of O2 can be tricky, because there are two
types of singlet oxygen. I actually posted a question on the ORCA forum
a few years ago
https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=5923&p=25407#p25407
<https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=5923&p=25407#p25407>
That is why I raised the same question to Ali yesterday. The (Detla)SCF
method could be a solution to that. He/she really should attend our
workshop :)
Yang
On Fri, Aug 13, 2021 at 8:19 AM Matthew Marcus <[email protected]
<mailto:[email protected]>> wrote:
This question came through the Quantum Espresso forum. Does Orca do
TDDFT with unpaired electrons correctly? If so, I could suggest it
to him.
mam
-------- Forwarded Message --------
Subject: [QE-users] Absorption spectra for systems with unpaired
electrons (Yang Liu)
Date: Fri, 13 Aug 2021 12:33:38 +0800
From: Yang Liu <[email protected] <mailto:[email protected]>>
Reply-To: Quantum ESPRESSO users Forum
<[email protected]
<mailto:[email protected]>>
Organization: FDU
To: users <[email protected]
<mailto:[email protected]>>
Dear all
I am wondering if I can calculate the absorption spectra for systems
with unpaired electrons, e.g. O2 molecule, in QE. It seems that the
TDDFT modules (both turbo_lanczos and turbo_davidson) do not handle
spin-polarized calculations, the GWW module don't either.
Could you please help me on this?
Thanks & Regards
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