Dear Orca users,
I'm new to ORCA... I want to perform a relaxed PES scan rotating 5 diedra angles 360º of many molecules.
I read in the manual that I should add in the input file the diedra angles as follow: D atoms1-4 = initial value, final value, n steps. I used to work with Gaussian, where the same calculation need the atoms, number of steps and how much degrees each step will rotate... My question is I always have to include the initial/final angle values or is there something simpler to create the input file? i.e., can I create the input file without have to obtain the initial diedra angles of each molecule?
Thanks for your time and help.
I didn't do it myself, but here is what I found
https://www.youtube.com/watch?v=EKJRaC240vg&t=6s&ab_channel=IaNiusha
https://sites.google.com/site/orcainputlibrary/geometry-optimizations
You may adopt your work.
Thank for your help Serkan Güldal ,
I read/watched the tutorials.. and it's impossible to make it the other way.
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