Computational Chemistry 1.3 - Avogadro and VMD

[@고양이-h1w]

Thanks for making these videos! I hope you come back and make more of these super helpful videos for us lost students! Thanks again!

[@oluboduneniola]

watching ur videos in 2023 and its still very much helpful .thank you, ima chemistry student btw and im working with computational chemistry for my project

[@houssemblueflash1744]

Kindly does anyone have a script to draw many molecules in the same time ?

[@RAWM13]

Do you like Spartan? My prof uses it but I have never heard of it

[@enseignante6444]

Can i use vmd with gaussian ?

[@rigormortis4169]

hello, in need to calculate transition states of phatalic anhydride decomposition. Currently, I am using spartan, semi-emp pm6 model. However, I could not get what I want. And, just curious about if these programs calculating TS or any other software you can suggest.

[@TMPChem]

I'm not sure about many technical details of using Spartan, but I'm very confident that a transition state calculation is possible using that package. I will say that semi-empirical models can be hit or miss for certain kinds of calculations, so if your system is small enough that you could use something like a dipsersion-corrected density functional (something like B97-D/aug-cc-pVDZ), that may be worth trying. If that's too expensive, I'd recommend trying just regular cc-pVDZ. If that doesn't work, I'm not sure I have better recommendations. This is also assuming the system you're using is a closed-shell singlet composed primarily of P-block atoms and hydrogen.

[@jessicavalentinazaramaburi171]

Thank you !

[@Everson_Computational]

Thanks.

[@Professional_chemist]

Thank you! it's amazing.