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#1 Re: Multiwfn and wavefunction analysis ? Visulalization of the AIMD (ORCA) results ? 2021-09-30 18:20:37
Thank you Dr Lu for quick reply and for the literature.
I have obtained below given diagram. Is it ok?
Best wishes,
Alisher
#2 Multiwfn and wavefunction analysis ? Visulalization of the AIMD (ORCA) results ? 2021-09-30 13:11:14
- Alisher
- Replies: 3
Dear Dr. Lu,
Thank you for the excellent work: 10.26434/chemrxiv.11320130.v2
I tried AIMD calculation in ORCA. I would like to get RMSD vs TimeStep diagram using VMD. However, it doesn't work in my case. Please share your experience. Why didn't you include RDF g (r) and power spectrum in your article? Is it possible to get them from the trajectory file of the ORCA program?
Thank you in advance,
Alisher
#3 Re: Multiwfn and wavefunction analysis ? How to visualise Metal atom in VMD ? 2021-05-21 09:39:24
Thank You!
#4 Multiwfn and wavefunction analysis ? How to visualise Metal atom in VMD ? 2021-05-21 05:51:05
- Alisher
- Replies: 2
Dear Sobereva,
I am sorry for asking non-subject question.
I would like to visualeze a RDG graph using VMD. My compound is metallic complex. In VMD the colour of metal atom looks like to carbon atom. How to select metal atom and change its colour.
Thank you
#5 Re: Quantum Chemistry ? Calculation UV and IR in a higher-spin electronic states using ORCA ? 2020-03-22 08:15:22
Thank you Dear Prof. Tian Lu for your quick reply.
#6 Quantum Chemistry ? Calculation UV and IR in a higher-spin electronic states using ORCA ? 2020-03-22 04:39:37
- Alisher
- Replies: 2
Hi,
I recently started working in MOF using ORCA 4.2. According to B3LYP / def-TZVP results, the ground electronic spin state of my complex is a quartet (the total energy of the quartet is lower than that of the doublet and sextet). I would like to calculate the UV and IR spectrum for this complex. Should I use spin multiplicity=4 for the calculations?
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