Excellent - very nicely done. Thank you very much for your support of the Orca project. This is a very valuable ressource for Orca users! All the best, Frank (Neese)
Thank you for the great video. I am a very beginner in computational chemistry, in Orca and Avogadro. I want to know why is it necessary to work both on Avogadro and Orca . Is Orca not able to do what Avogadro does? Why the full job not done on Orca?
Avogadro is only a visualizer. You can run a rough MM optimization there, but that's the max it can do. Orca is a powerful quantum mechanics program that supports very advanced types of calculations
Thank you for nice video. Could you please explain how to install (set up) the parallel ORCA ( Orca + OpenMPI ) in windows 10. I saw almost all of your orca video using parallel. Thank you
did you open the .out file in a txt editor like notepad? what does it look like in there? I'd say that probably your program can't find the input file and crashes immediately.
It's already on version 4.1.0 and it doesn't have the orca.exe file, so it's not working. Can you please send me in zip format the version that you are using?
Thanks for the response. Going back I ended up downloading one of their binary link things and not the actual program! One more question though, what program do you use for making your videos?
Hi. How can I create the input file? When I execute the Orca command, it says c:\Orca\orca' is not recognized as an internal or external command. Please help. Thank you.
Dear Mathew, I think you should check where you have installed your orca in your PC. You need to give that path not the above mentioned like C:\Orca\orca
Thank you Johar. I rectified the problem. Now I have issues with getting avogadro.out so that I am not able to get the HOMO-LUMO and the molecular orbitals. Please help if you have an idea about this. Thanks a million.
Excellent - very nicely done. Thank you very much for your support of the Orca project. This is a very valuable ressource for Orca users! All the best, Frank (Neese)
+Frank N Thank you, Prof. (Neese), for your kind words!
You are excellent in tutor, easy step by step for a learner to follow up. Thank you very much for the video. Thank you once again
Dear IaNiusha, could you put a tutorial how to install and run orca in parallel (multiple processors) on win10 . Kind regards
you can use virtual box , set up linux in vbox and set up orca in the linux
Thank you for the great video. I am a very beginner in computational chemistry, in Orca and Avogadro. I want to know why is it necessary to work both on Avogadro and Orca . Is Orca not able to do what Avogadro does? Why the full job not done on Orca?
Avogadro is only a visualizer. You can run a rough MM optimization there, but that's the max it can do. Orca is a powerful quantum mechanics program that supports very advanced types of calculations
I can't able to visualize my output in the Avogadro tool, please give the solution.
Hi Anna,how to get the coordinates of the TS guess after PES scan
Thank you for nice video. Could you please explain how to install (set up) the parallel ORCA ( Orca + OpenMPI ) in windows 10. I saw almost all of your orca video using parallel. Thank you
you'd have to follow the instructions on the orca webpage for that. you need to get and install openMPI as well
Hi can you make a video on fixing - "Reading Molecular file failed" in aavogadro. I am accutually unable to open my output files.
Dear IaNiusha .My computer lack libint2 library. how should I install it on my Windows 10 computer?
I don't get the 6 files. I only get the one .out file and Avagadro doesn't recognize it. Any ideas of why this is happening? Thanks!
did you open the .out file in a txt editor like notepad? what does it look like in there? I'd say that probably your program can't find the input file and crashes immediately.
IaNiusha Thanks for the reply (sorry for the late reply on my part). Opening the .out file using notepad reveals nothing.
I would need to see your input file to say anything more
i have the same problem
It's already on version 4.1.0 and it doesn't have the orca.exe file, so it's not working. Can you please send me in zip format the version that you are using?
Excellent video, it help me too much Thanks!
In order to install the Orca compatible Avagadro do you need to install CMake, Qt, Open Babel and Eigen as stated in the requirments for install?
No, I just downloaded the correct version of the software and installed it. I think it's part of the package.
Thanks for the response. Going back I ended up downloading one of their binary link things and not the actual program! One more question though, what program do you use for making your videos?
Strongly support
Hi. How can I create the input file? When I execute the Orca command, it says c:\Orca\orca' is not recognized as an internal or external command. Please help. Thank you.
Dear Mathew, I think you should check where you have installed your orca in your PC. You need to give that path not the above mentioned like C:\Orca\orca
Thank you Johar. I rectified the problem. Now I have issues with getting avogadro.out so that I am not able to get the HOMO-LUMO and the molecular orbitals. Please help if you have an idea about this. Thanks a million.
No problem dear, if you send me your input file. i will check and try on it. zebjohar789@gmail.com
I think it will be easy to get
Mailed. Thanks a lot.
Many Thanks
really helpful
¡Thanks!
Thanks alot
i can't download orca
you need to get to register to ORCA forum
thank you babe and your voice is nice :D