<![CDATA[Multiwfn forum / How to filip spin in Gaussian?]]> http://sobereva.com/wfnbbs/viewtopic.php?id=1441 Sun, 09 Jun 2024 18:24:03 +0000 FluxBB <![CDATA[Re: How to filip spin in Gaussian?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4295#p4295 Dear Tian,
Thank you very very much for your very valuable guidance.

Sincerely,
Saeed

]]> Sun, 09 Jun 2024 18:24:03 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4295#p4295 <![CDATA[Re: How to filip spin in Gaussian?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4292#p4292 Dear Saeed,

There is no way to do this, and this doesn't have any practical meaning.

Best,

Tian

]]> Sun, 09 Jun 2024 14:36:18 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4292#p4292 <![CDATA[How to filip spin in Gaussian?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4291#p4291 Dear Tian,
Please suppose a molecular system in triplet spin state; i.e. having two unpaired electrons. Gaussian always considers unpaired electrons as alpha spin. Thus, this system has two unpaired alpha electrons. Is there any possibility to force Gaussian to flip these two alpha electrons into beta? If so, could you please let me know how?

Sincerely yours,
Saeed

]]> Sun, 09 Jun 2024 08:54:45 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4291#p4291