IR and RAMAN spectrum
Once we have check our calculation has ended, we have to be sure that everything is right.
First check the output file, either with grep or vi
commands. List the files in the directory you must see file.hess,
this file will help us to visualize the molecular vibrations.
With .hess file 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 program.
grep 'NORMAL' *out
Check if the calculation finished.
orca_mapspc file.out ir
Generates the IR data to plot the spectrum.
wget https://molphys.org/path/to/file
Download the IR spectrum template for Gnuplot.
gnuplot -p ir_style.p
Generates the IR spectrum with the data.
scp emma@pople:/path/to/file.png .
Download the IR spectrum into your local computer.
[emma@pople]$ ls
isoprene.gbw isoprene.out isoprene.xyz isoprene.hess isoprene.inp orca-4.2.0.pbs
[emma@pople]$ grep 'NORMAL' isoprene.out
***ORCA TERMINATED NORMALLY***
[emma@pople]$ orca_mapspc isoprene.out ir
Mode is IR!
Last line read:
Number of peaks ...33
[emma@pople]$ ls
isoprene.gbw isoprene.out isoprene.xyz isoprene.hess isoprene.inp orca-4.2.0.pbs
isoprene.out.ir.dat isoprene.out.ir.stk
[emma@pople]$wget molphys.org/pathto/ir_style.p
ir_style.p 100%[############] in 0s
[emma@pople]$gnuplot -p ir_style.p
[emma@pople]$ 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]$ orca_mapspc file.out raman
Mode is RAMAN
Last line read:
Number of peaks ...33
[emma@pople]$ ls
isoprene.gbw isoprene.out isoprene.xyz isoprene.hess isoprene.inp orca-4.2.0.pbs
isoprene.out.ir.dat isoprene.out.ir.stk
isoprene.out.raman.dat isoprene.out.raman.stk
[emma@pople]$wget molphys.org/pathto/ir_style.p
ir_style.p 100%[############] in 0s
[emma@pople]$gnuplot -p ir_style.p
[emma@pople]$ 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
