Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 244

How to filip spin in Gaussian?

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: How to filip spin in Gaussian?

Dear Saeed,

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

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 244

Re: How to filip spin in Gaussian?

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

Sincerely,
Saeed