Avogadro with ORCA Tutorial: TS Search

[@hamidmatari5097]

Thank you so much for this great tutorial and all other amazing orca tutorials as well, i have a computational chemistry research and I've been stuck on transition state search for a while now and you made it super simple, you're a lifesaver!

[@mateusmacedoquintano5693]

Hey Anna Tomberg! I would like to congratulate you on how resourceful and straightforward your tutorials are! Thanks a lot! In addition, is there any chance for you to make a tutorial video for NEB calculations on ORCA 4.1?

[@debanjansen1282]

can u plz advise me, how to study thus any reaction or bond makes between 2 molecular fragments

[@haddouabdelghani6911]

Thank you so much.

[@yosoy3982]

Hi IaNiusha Can you perform an example with both models of fukui reactivity index implemented in Nwchem-6.6 software? 1. E. Chamorro, P. Pérez, Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory. 2. R.G. Parr, W. Yang, Density functional approach to the frontier-electron theory of chemical reactivity.

[@IaNiusha]

would you add this to the google spread sheet please? docs.google.com/spreadsheets/d/1skf3HYWcwdswbIU6ogzQ_MTeIH_55ugk-RZm5tUiN0A/edit?usp=sharing

[@yosoy3982]

Hi IaNiusha... I found an input file for fukui function at directory: "~/nwchem-6.6/QA/tests/prop_h2o"

[@yosoy3982]

If you need help for a perfect compilation and installation of Nwchem on Ubuntu I can sent to you my make.sh file, Just tell me where I can send it to you.

[@atefehebrahimi4958]

how can i add domie atoms?????

[@attaurrahman3221]

Hello teacher, I want to get connect. could you please provide your email or other contact source?