<html><head><meta http-equiv="content-type" content="text/html; charset=ISO-8859-1"><style>body { line-height: 1.5; }body { font-size: 10.5pt; font-family: Tahoma; color: rgb(0, 0, 0); line-height: 1.5; }body { font-size: 10.5pt; font-family: Tahoma; color: rgb(0, 0, 0); line-height: 1.5; }</style></head><body>
<div><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">Dear Matthew</tt></div><div><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;"><br></tt></div><div><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">Thanks for your replies.</tt></div><div><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;"><br></tt></div><div><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">Actually, I'm not quite sure if this is a software issue or method issue.... I just followed the procedure of the TDDFT tutorial: SCF->turbo_lancsoz->spectrum. Turbo_lancsoz didn't handle spin-polarized SCF calculation,nor the calculation without gamma_only k point mesh. If I have some systems with unpaired electrons, how could I proceed with the calculation? That's what I was wondering.</tt></div><div><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;"><br></tt></div><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace">Regards</font></div><div><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;"><br></tt></div><div><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;"><br></tt></div><div><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">-----------------------------------------</tt></div><div><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">I asked Yang Ha, who just did a workshop on Orca, about this problem. </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">Here's what he had to say:</tt><pre style="font-family: courier, 'courier new', monospace; white-space: pre-wrap; overflow-wrap: break-word; margin: 0em; orphans: 2; widows: 2;"> mam
</pre><pre style="font-family: courier, 'courier new', monospace; white-space: pre-wrap; overflow-wrap: break-word; margin-top: 0px; margin-bottom: 0px; orphans: 2; widows: 2;">-------- Forwarded Message --------
</pre><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">Subject: Re: [QE-users] Absorption spectra for systems with unpaired </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">electrons (Yang Liu)</tt><pre style="font-family: courier, 'courier new', monospace; white-space: pre-wrap; overflow-wrap: break-word; margin: 0em; orphans: 2; widows: 2;">Date: Fri, 13 Aug 2021 08:41:07 -0700
From: Yang Ha <yan...@lbl.gov>
To: Matthew Marcus <mamar...@lbl.gov>
Hi Matthew,
</pre><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">I am not too sure about what he means by systems with unpaired </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">electrons. If he means open shell singlet, then it is not a software </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">issue, but method issue. ORCA has the function to do so called Brokensym. </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">However, the excitation state of O2 can be tricky, because there are two </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">types of singlet oxygen. I actually posted a question on the ORCA forum </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">a few years ago </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;"><a rel="nofollow" href="https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=5923&p=25407#p25407" style="color: rgb(0, 80, 150);">https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=5923&p=25407#p25407</a> </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;"><<a rel="nofollow" href="https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=5923&p=25407#p25407" style="color: rgb(0, 80, 150);">https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=5923&p=25407#p25407</a>> </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">That is why I raised the same question to Ali yesterday. The (Detla)SCF </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">method could be a solution to that. He/she really should attend our </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">workshop :)</tt><pre style="font-family: courier, 'courier new', monospace; white-space: pre-wrap; overflow-wrap: break-word; margin: 0em; orphans: 2; widows: 2;">Yang
</pre><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;">On Fri, Aug 13, 2021 at 8:19 AM Matthew Marcus <mamar...@lbl.gov </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;"><<a rel="nofollow" href="mailto:mamar...@lbl.gov" style="color: rgb(0, 80, 150);">mailto:mamar...@lbl.gov</a>>> wrote:</tt><pre style="font-family: courier, 'courier new', monospace; white-space: pre-wrap; overflow-wrap: break-word; margin: 0em; orphans: 2; widows: 2;"> 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 <rabbitkil...@163.com <<a rel="nofollow" href="mailto:rabbitkil...@163.com" style="color: rgb(0, 80, 150);">mailto:rabbitkil...@163.com</a>>>
Reply-To: Quantum ESPRESSO users Forum
<users@lists.quantum-espresso.org
<<a rel="nofollow" href="mailto:users@lists.quantum-espresso.org" style="color: rgb(0, 80, 150);">mailto:users@lists.quantum-espresso.org</a>>>
Organization: FDU
To: users <users@lists.quantum-espresso.org
<<a rel="nofollow" href="mailto:users@lists.quantum-espresso.org" style="color: rgb(0, 80, 150);">mailto:users@lists.quantum-espresso.org</a>>>
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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
<a rel="nofollow" href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="color: rgb(0, 80, 150);">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><br></span></div></body></html>