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