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Zubair Sadiq

Member

Registered: 2023-08-29

Posts: 7

Energy value using Gaussian

Hi. Dear.
I optimized a transition metal complex at two different spin states as Doublet and Quartet using Gaussian UDFT. Now, I want to calculate the energy difference between the two spin states. For this, I could see two energy values E(UB3LYP) as highlighted in yellow in the attached picture. Which energy value should I consider. Either highlighted on the right side or left side of the image. The attached image is screenshot from .log file at doublet state.
Thank You so much

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Energy value using Gaussian

I do not recommend to check result using "Summary" interface of gview, sometimes the data is misleading. For unrestricted B3LYP calculation, always manually check E(UB3LYP) printed last time.

Zubair Sadiq

Member

Registered: 2023-08-29

Posts: 7

Re: Energy value using Gaussian

How I can check manually? I didn't get you. Thank you!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Energy value using Gaussian

Search E(UB3LYP) from end of the file to bottom, then take the value.

Zubair Sadiq

Member

Registered: 2023-08-29

Posts: 7

Re: Energy value using Gaussian

Could you please make it little more clearer so I can better understand. Because I can see SCF Done= E(UB3LYP) in various places in .log file. I do not know exactly which E(UB3LYP) is the optimized energy.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Energy value using Gaussian

E(UB3LYP) is printed in each geometry optimization step. Evidently you should take the final one, which corresponds to optimized structure.

Zubair Sadiq

Member

Registered: 2023-08-29

Posts: 7

Re: Energy value using Gaussian

Alright. I get it. Thank You!