trj2inp.sh: Generate ORCA input files for each frame of the xyz animation

(You can also use input files from other software, but you need to create the corresponding runall.sh)

How to Use: ./trj2inp.sh trj.xyz template.inp

You need to create a template input file

e.g.

! B3LYP D3 def2-TZVP def2/J RIJCOSX noautostart miniprint nopop
%maxcore  1000
%pal nprocs  8 end
* xyz 0 1
[geometry]
*

orcarunall.sh: Run all ORCA input files

trj2xyz.sh: Split the xyz animation into individual .xyz files

How to Use: ./trj2xyz.sh trj.xyz

xtbrunall.sh: Use xTB to calculate all .xyz files

batch.sh & bath.bat: Use Multiwfn to generate cub files for IRI

isoall.tcl: Render IRI animation using VMD

reverse.sh: Reverse your xyz animation file

source isoall.tcl