IboView: Orbitals along IRC path

[@zelimirvulic]

great video, great effort, my hats down to you IaNiusha. Hopefully IboView will soon be able to read NWchem, CP2K and Gamess output files. Very few people are using Orca and Turbomole.

[@IaNiusha]

+zelimirvulic you know what would be awesome? a standard output, so that there would be no need to convert and re-convert things, and avoid all this frustration! But alas...

[@Enemyofreality84]

This is definitely one of the best YT channels for Computational chemists out there. Thank you very much for making my life easier! Technical question: can this method be applied to Multi-Component Reactions (I.E. Ugi reaction)?

[@IaNiusha]

Hey! Thanks for your kind words! I don't see why it wouldn't be applicable to intermolecular reactions.

[@gauravjoshi8194]

I am unable to convert gaussian output file(. log) in . molden format which futher can be used in iboview(I visited the iboview site already but I did not able to convert log to molden format file) . Can you suggest any thing to resolve this problem?

[@pramodpandey3745]

Ma'am! Greetings of the day. Can you please provide a tutorial, explaining pi...to....pi* and n...to...pi* transition, visualized with the help of HOMO-LUMO Molecular orbitals (I mean how to identify types of transition available in particular molecule after absorption of light ?). Hope to hear from you very soon. Many thanks with regards

[@mariadelosangelescosioleon8303]

How can i do the same process described in this video, but using UV_VIZ data? I followed the chemical reaction along the time in the lab, so i know the initial molecules and the final result. In advance thank you for your help

[@IaNiusha]

what do you mean by using UV-Vis data?

[@mariadelosangelescosioleon8303]

We followed a catalysis process gathering UV-VIS data, also I know the molecule and the catalyzer element, finally I know the result of the process, so I want to know the reaction pathway. My expertize modeling chemical reaction is low as you can see, so excuse if my approach is incorrect.

[@IaNiusha]

You could try to model the starting geometry, the final one and the transition state to obtain the energy profile of your reaction, but you can't just magically get a reaction mechanism by inputting UV-VIS data in some software. Unfortunately QM doesn't work this way =(

[@mariadelosangelescosioleon8303]

Thanks a lot! we are working now to build the mechanisms, in fact we have the first one, it is a baby now :)

[@avniberisha4618]

How can I visualize Gaussian output .log (using Gaussian in Windows) , saw they mentioned Molden, but is there another way directly to visualize the output. Here is an input that I tried: # b3lyp/cc-pvdz geom=connectivity gfinput iop(6/7=3) Title Card Required 0 1 C -7.06567119 -1.34288613 0.00000000 C -5.67051119 -1.34288613 0.00000000 C -4.97297319 -0.13513513 0.00000000 C -5.67062719 1.07337387 -0.00119900 C -7.06545219 1.07329587 -0.00167800 C -7.76305319 -0.13491013 -0.00068200 H -7.61543019 -2.29520313 0.00045000 H -5.12100319 -2.29539913 0.00131500 H -3.87329319 -0.13505513 0.00063400 H -5.12042719 2.02551687 -0.00125800 H -7.61557419 2.02557687 -0.00263100 H -8.86265719 -0.13472713 -0.00086200 1 2 1.5 6 1.5 7 1.0 2 3 1.5 8 1.0 3 4 1.5 9 1.0 4 5 1.5 10 1.0 5 6 1.5 11 1.0 6 12 1.0 7 8 9 10 11 12

[@IaNiusha]

I use Avogadro software when working with Gaussian. You can purchase GaussView if you want as well

[@avniberisha4618]

Thank you for the fast reply, I meant with visualization with IboView , usually I do the visualization with the software that you mentioned here (also Gabedit, etc).

[@IaNiusha]

you're asking how you can view a gaussian output in IboView?