Hello, Prof Adam. Thanks for the insightful video. I am new to Computational chemistry and so I want to ask if orca can perform geometry optimization of molecules having 43 atoms and for how long will it take to produce the output file. I have 2 molecules that I wish to run on orca. Thank you.
Hello, Prof Adam.
Thanks for the insightful video.
I am new to Computational chemistry and so I want to ask if orca can perform geometry optimization of molecules having 43 atoms and for how long will it take to produce the output file. I have 2 molecules that I wish to run on orca. Thank you.
In theory yes it can. Convergence of the geometry optimisation will be contingent on the methods chosen and your computing power.