Calculate the IR spectrum of the isoprene molecule.
After you run the calculation, let's go for coffee and donuts, cause it takes around 5 minutes.
Connect into the server usingssh user@148.206.xxx.xx . Create a new directory with the molecule's name Download the files that are in the links above. Check the input and pbs files. Run the calculationa and wait!
[emma@pople]$ ssh usr@ip.adress [emma@pople]$ usr@ip.adress password: [usr@server]$ mkdir isoprene [usr@server]$ ls [usr@server]$ isoprene [usr@server]$ cd isoprene [usr@server]$ wget https://sinca.molphys.org/path[usr@server]$ file.inp 100%[#####] in 0s [usr@server]$ ls [usr@server]$ isoprene.inp orca_4.2.0.pbs [usr@server]$ vi isoprene.inp [usr@server]$ vi orca_4.2.0.pbs [usr@server]$ qsub orca_4.2.0.pbs
