Let's discriminate between two structures and check its main differences.
Download into the server the .tar.gz files located in the top.
Download the tar.gz files wget http://sinca.molphys.org/spectroscopy/documents/tar.gz
Generate the IR data to plot the spectrum. orca_mapspc file.out ir
Check if the calculation was done alright. grep 'NORMAL'
Generates the IR spectrum with the data. orcamapsc pentate.out ir.
Download the IR spectrum into your local computer. scp usr@server:/path/to/file.png .
[usr@server]$ wget https://sinca.molphys.org/path/to/file
[usr@server]$ tar -zxvf pentane.tar.gz [usr@server]$ ls [usr@server]$isoprene pentane pentane.tar.gz [usr@server]$ cd pentane [usr@server]$ ls pentane.gbw pentane.out pentane.xyz pentane.hess pentane.inp orca-4.2.0.pbs
[usr@server]$ grep 'NORMAL' pentane.out
***ORCA TERMINATED NORMALLY***
[usr@server]$ orca_mapspc pentane.out ir Mode is IR! Last line read: Number of peaks ...45 [usr@server]$ cd ../ [usr@server]$ ls [usr@server]$ isoprene pentane [usr@server]$ mkdir comb_ir [usr@server]$ cp isoprene/*.out.ir.dat comb_ir [usr@server]$ cp pentane/*.out.ir.dat comb_ir [usr@server]$ cd comb_ir [usr@server]$ wget http://sinca.molphys.org/spectroscopy/documents/comb_ir.p
[usr@server]$ ls comb_ir.p pentane.dat isoprene.dat [usr@server]$ gnuplot -p comb ir [usr@server]$ ls pentane.dat isoprene.dat comb_ir.p
ir_spectrum.png [emma@pople]$ scp usr@srv:/path/to/file .
