Once we have check our calculation has ended, we have to be sure that everything went right.
First check the output file, either with grep or vi
commands. When you list the files in the directory you must see file.hess,
this file will help us to visualize the molecular vibrations.
Then generated data we have to generate the IR spectrum using the ORCA utility
orca_mapspc.
Once the utility finishes you'll get two new files with *.ir.dat and
*.ir.stk extentions. With the .dat we will
generate the plot using the Gnuplot.
Check if the calculation finished. grep 'NORMAL' *out
Generates the IR data to plot the spectrum. orca_mapspc file.out ir
Download the IR spectrum template for Gnuplot. wget https://molphys.org/path/to/file
Generates the IR spectrum with the data. gnuplot -p ir_style.p
Download the IR spectrum into your local computer. scp usr@server:/path/to/file.png .
[usr@server]$ orca_mapspc isoprene.out ir Mode is IR! Last line read: Number of peaks ...33 [usr@server]$ ls isoprene.gbw isoprene.out isoprene.xyz isoprene.hess isoprene.inp orca-4.2.0.pbs
isoprene.out.ir.dat isoprene.out.ir.stk [usr@server]$wget sinca.molphys/sinca/ir_style.p ir_style.p 100%[############] in 0s [usr@server]$gnuplot -p ir_style.p [usr@server]$ ls isoprene.gbw isoprene.out isoprene.xyz isoprene.hess isoprene.inp orca-4.2.0.pbs
isoprene.out.ir.dat isoprene.out.ir.stk ir_spectrum.png [emma@pople]$ scp usr@148.xx.xx:/home/usr/isoprene/*png .
