If you are interested in participating in the next session (August 20, 2022), get your tickets from here - www.eventbrite.ca/e/series-quantum-chemistry-calculations-with-python-session-2-tickets-398183616917
This playlist is a good place to start learning Computational Chemistry. The content disucussed in the series of three videos cover most of the practical aspects of DFT in computational chemistry. There is periodic DFT and molecular dynamics which you can refer to the book linked in the colab notebook. I hope this is helpful.
Firstly, you need to determine the transition state geometry. Then you can compute the activation energy as the difference in energy between the starting geometry and transistion state geometry. If possible, I will have a video on this sometime in distant future.
thanks, now I'm trying to do the step of the Combinatorial molecule generation, but my core structure is 1,4-Benzoquinone , but i don't know weather 1,4-Benzoquinone can be used core structure to generate the combinatorial molecule, Could you tell me the answer? thank you very much !
Sorry for not getting back to this sooner. You can use 1,4-benzoquinone as the core. You will have * at the position where you want to make the substitution.
If you are interested in participating in the next session (August 20, 2022), get your tickets from here - www.eventbrite.ca/e/series-quantum-chemistry-calculations-with-python-session-2-tickets-398183616917
thanks this was really nice
Glad you liked it!
I really interested in computational chemistry what should I do in the first step to learn the computational
This playlist is a good place to start learning Computational Chemistry. The content disucussed in the series of three videos cover most of the practical aspects of DFT in computational chemistry. There is periodic DFT and molecular dynamics which you can refer to the book linked in the colab notebook. I hope this is helpful.
❤❤❤
Glad you find it helpful
hi, please help me. why I can not install package pyscf in conda prompt with "pip install pyscf"?
That should install pyscf. You may want to debug the error.
how can I compute or simulate the activation energy of a reaction, please help me out, thanks
Firstly, you need to determine the transition state geometry. Then you can compute the activation energy as the difference in energy between the starting geometry and transistion state geometry. If possible, I will have a video on this sometime in distant future.
thanks, looking forward to it @@Chemistrywithcode
thanks, now I'm trying to do the step of the Combinatorial molecule generation, but my core structure is 1,4-Benzoquinone , but i don't know weather 1,4-Benzoquinone can be used core structure to generate the combinatorial molecule, Could you tell me the answer? thank you very much !
Sorry for not getting back to this sooner. You can use 1,4-benzoquinone as the core. You will have * at the position where you want to make the substitution.
Does pySCF has support for post-HF methods? If yes, how to call them in the code?
Yes, pyscf does support post-HF methods. I have never used them but I would suggest you look at the user guide. pyscf.org/user.html
In which software ur using it
I did not get that. All the calculations are done on google colab using pyscf QM code.