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#1 Re: Quantum Chemistry » Energy value using Gaussian » 2023-10-28 07:19:19
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.
#2 Quantum Chemistry » Descriptor using Codessa Software » 2023-10-28 07:08:31
- Zubair Sadiq
- Replies: 0
Can a Gaussian output file (.log file) be used as an input file in Codessa software for calculating descriptors? Please oblige with a kind response! Also share the reference. Thanks!
#3 Re: Multiwfn and wavefunction analysis » Energy difference of different spin states in Gaussian » 2023-09-07 08:54:36
Thank You Dear Sir.
#4 Multiwfn and wavefunction analysis » Energy difference of different spin states in Gaussian » 2023-09-06 07:43:19
- Zubair Sadiq
- Replies: 2
For Fe (Singlet, Triplet, Quintet) and Co (Doublet, Quartet), what is the correct energy order between spin states of Fe and between spin states of Co in gaussian (UDFT)?
#5 Re: Quantum Chemistry » Energy value using Gaussian » 2023-09-01 01:16:05
Alright. I get it. Thank You!
#6 Re: Quantum Chemistry » Energy value using Gaussian » 2023-08-31 01:53:39
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.
#7 Re: Quantum Chemistry » Energy value using Gaussian » 2023-08-30 01:16:43
How I can check manually? I didn't get you. Thank you!
#8 Quantum Chemistry » Energy value using Gaussian » 2023-08-29 12:44:00
- Zubair Sadiq
- Replies: 8
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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