Multiwfn forum / How to filip spin in Gaussian?

Re: How to filip spin in Gaussian?

dummy@example.com (saeed_E) — Sun, 09 Jun 2024 18:24:03 +0000

Dear Tian,
Thank you very very much for your very valuable guidance.

Sincerely,
Saeed

Re: How to filip spin in Gaussian?

dummy@example.com (sobereva) — Sun, 09 Jun 2024 14:36:18 +0000

Dear Saeed,

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

Best,

Tian

How to filip spin in Gaussian?

dummy@example.com (saeed_E) — Sun, 09 Jun 2024 08:54:45 +0000

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