Multiwfn forum / Energy value using Gaussian

Re: Energy value using Gaussian

dummy@example.com (sobereva) — Sat, 28 Oct 2023 15:51:30 +0000

I don't know, I have never heard of Codessa.

Re: Energy value using Gaussian

dummy@example.com (Zubair Sadiq) — Sat, 28 Oct 2023 07:19:19 +0000

Hi! Dear Sir!
Sir, I want to ask something from you if you could find some free time to answer my query. I would be very thankful to you!
I have optimized some transition metal complexes using B3LYP/6-31G* by Gaussian09. I want to calculate descriptors using Codessa software. So, can I directly use output files from Gaussian (.log files) as input files in Codessa for descriptor calculations? If so, then please share some references. I also need to cite Thank you so much for your time.

Re: Energy value using Gaussian

dummy@example.com (Zubair Sadiq) — Fri, 01 Sep 2023 01:16:05 +0000

Alright. I get it. Thank You!

Re: Energy value using Gaussian

dummy@example.com (sobereva) — Thu, 31 Aug 2023 03:40:25 +0000

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

Re: Energy value using Gaussian

dummy@example.com (Zubair Sadiq) — Thu, 31 Aug 2023 01:53:39 +0000

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.

Re: Energy value using Gaussian

dummy@example.com (sobereva) — Wed, 30 Aug 2023 05:34:16 +0000

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

Re: Energy value using Gaussian

dummy@example.com (Zubair Sadiq) — Wed, 30 Aug 2023 01:16:43 +0000

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

Re: Energy value using Gaussian

dummy@example.com (sobereva) — Tue, 29 Aug 2023 14:58:58 +0000

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.

Energy value using Gaussian

dummy@example.com (Zubair Sadiq) — Tue, 29 Aug 2023 12:44:00 +0000

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