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#1 2023-08-29 12:44:00
- Zubair Sadiq
- Member
- Registered: 2023-08-29
- Posts: 10
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
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#2 2023-08-29 14:58:58
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.
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#3 2023-08-30 01:16:43
- Zubair Sadiq
- Member
- Registered: 2023-08-29
- Posts: 10
Re: Energy value using Gaussian
How I can check manually? I didn't get you. Thank you!
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#5 2023-08-31 01:53:39
- Zubair Sadiq
- Member
- Registered: 2023-08-29
- Posts: 10
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.
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#7 2023-09-01 01:16:05
- Zubair Sadiq
- Member
- Registered: 2023-08-29
- Posts: 10
Re: Energy value using Gaussian
Alright. I get it. Thank You!
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#8 2023-10-28 07:19:19
- Zubair Sadiq
- Member
- Registered: 2023-08-29
- Posts: 10
Re: Energy value using Gaussian
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.
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