IaNiusha, you got great videos I really enjoy them and I recommedn them to my studnets. I was just wondering which version of Avogadro are you using? The versions 1.1.0 and 1.1.1 have different menus. Similar commands on the newer avogadro versions do not work. Do you have any suggestions? I also tried WinGAMESS and Gausian outputs. Cheers, good luck in your work.
The older version is more stable. If you are not planning on using the crystallographic new options, then you can stick to the previous version. The visualization of MOs is simpler in the new version, but there are other options that don't work that well (that used to work). If you are using GAMESS, you can use wxMacMolPlt to visualize the output, but it's not that great to draw molecules. I typically use both! =) Thank you for your kind words!
Thanks a lot for this lecture. I want to know if you can make one tutorial on optimizing the structure of graphene and computing the Raman spectra of it. I can't wait to see it.
Hi Lara, I made a more recent version of this video. You can watch it here: ruclips.net/video/TzjYqWsGMho/видео.html. The newer version of avogadro has this option within the spectrum window
Thank you for the tutorial. I don't have gview and avogadro will help me a lot. Is it possible to extract different energy point from Gaussian optimization with Avogadro?
Hello I have done exactly the same with some of my molecules. But the gaussian is generating an error stating "Initial convergence to 1.0D-05 achieved. Increase integral accuracy"
Very useful video. Im not expert on theoretical calculations and i get lost. How to run the input file (0:56) that you use to obtain the output data presented after (1:11)
The way you would run any Gaussian calculation! You have to open the input file using Gaussian program and run the calculation. You can see how to run any Gaussian calculation here: ruclips.net/video/_REn2MsqUc4/видео.html
Hey, thanks for the nice tutorial! A short question though: how did you end up with 0.8929 for the scaling factor? When I check the suggested link it says 0.899 for HF/6-31G*
@@IaNiusha Just a small point, You said Gaussian has a systematic error in frequencies which is rather misleading. It's not the case ( to be pedantic). It's a deficiency in the calculation method. Other programs would produce the same deviations form experiment with same basis set in the same manner. If one were to use a very high level of Post HF calculation, say with CCSDT including anhamonic terms (cubic and quartic terms) the scale factor would approach 1, be it Gaussian or any other ab initio package Cheers.
Thank you a lot, your guides are very helpfull! How can i obtain a Raman spectra? I write a keyword "Raman" in route as written in your tutorial, but Gaussian's running interapts with error 2070, do i something wrong?
+marta marta if you're using a newer version of Avogadro, the vibrations panel will appear automatically on the right of your window when you open an output file with the frequencies
Thank you very much for all tutorials, I have a question about descriptors for prediction of surface tension of surfactans.
IaNiusha, you got great videos I really enjoy them and I recommedn them to my studnets. I was just wondering which version of Avogadro are you using? The versions 1.1.0 and 1.1.1 have different menus. Similar commands on the newer avogadro versions do not work. Do you have any suggestions?
I also tried WinGAMESS and Gausian outputs. Cheers, good luck in your work.
The older version is more stable. If you are not planning on using the crystallographic new options, then you can stick to the previous version. The visualization of MOs is simpler in the new version, but there are other options that don't work that well (that used to work).
If you are using GAMESS, you can use wxMacMolPlt to visualize the output, but it's not that great to draw molecules. I typically use both! =)
Thank you for your kind words!
Thanks a lot for this lecture. I want to know if you can make one tutorial on optimizing the structure of graphene and computing the Raman spectra of it. I can't wait to see it.
You had found something explaining that?
Hey, really helpful tutorial! Just wondering how you got the scaled frequency values back into Avogadro from excel? Cheers!
Hi Lara, I made a more recent version of this video. You can watch it here: ruclips.net/video/TzjYqWsGMho/видео.html.
The newer version of avogadro has this option within the spectrum window
Thank you for the tutorial.
I don't have gview and avogadro will help me a lot.
Is it possible to extract different energy point from Gaussian optimization with Avogadro?
Hello I have done exactly the same with some of my molecules. But the gaussian is generating an error stating "Initial convergence to 1.0D-05 achieved. Increase integral accuracy"
Very useful video. Im not expert on theoretical calculations and i get lost. How to run the input file (0:56) that you use to obtain the output data presented after (1:11)
The way you would run any Gaussian calculation! You have to open the input file using Gaussian program and run the calculation. You can see how to run any Gaussian calculation here: ruclips.net/video/_REn2MsqUc4/видео.html
Thanks!! I always enjoy your tutorials.
=)
Hey, thanks for the nice tutorial!
A short question though: how did you end up with 0.8929 for the scaling factor? When I check the suggested link it says 0.899 for HF/6-31G*
Hey, they have probably updated the factors by now. This video is pretty old
@@IaNiusha Just a small point, You said Gaussian has a systematic error in frequencies which is rather misleading.
It's not the case ( to be pedantic). It's a deficiency in the calculation method.
Other programs would produce the same deviations form experiment with same basis set in the same manner. If one were to use a very high level of Post HF calculation, say with CCSDT including anhamonic terms (cubic and quartic terms) the scale factor would approach 1, be it Gaussian or any other ab initio package
Cheers.
Hi, nice tutorial. And also your voice is very nice.
Very good tutorial . I like it . But I have a question now that you showed IR . How to get the Raman spectra using Avogadro nad gaussian??
I'm working on it =) hopefully will be out in september
I'm very grateful for that. Your channel is Sensational . Good luck.
Thank you!!!
mikołaj Tomasik Dear Sir me also facing difficulties to draw raman spectra plese help me
please show the intermediate state of saving file
Thank you a lot, your guides are very helpfull!
How can i obtain a Raman spectra? I write a keyword "Raman" in route as written in your tutorial, but Gaussian's running interapts with error 2070, do i something wrong?
could you let me see your input header?
All already work, thank's
There is no vibrations option in the Extensions...
+marta marta if you're using a newer version of Avogadro, the vibrations panel will appear automatically on the right of your window when you open an output file with the frequencies
+marta marta same happen on me too. go to the "Window", then "Toolbar", then you can see the "Vibration"
Respected sir /Mam
I need to draw the theoretical raman spectrum, how to do it? ,,
please help me any one
type Freq=Raman instead of just Freq (source for further info: gaussian.com/freq/ go to the tab options).
hi! what version of avogadro will work on 64 bit operating system? thnx!
They have versions for Linux, Windows and Mac OS and they all work for 64 bit systems
nothing on my mac is the way that this video displays
Great! Thaks