Calculate the molden.input file for each frame of the xyz animation
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