Dear Matthew Thanks for your replies.
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. Regards ----------------------------------------- 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
