https://github.com/usu171/trj2molden

xyz animation to molden.input
https://github.com/usu171/trj2molden

orca orca-quantum-chemistry quantum-chemistry xtb

Last synced: 23 days ago
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xyz animation to molden.input

• Host: GitHub
• URL: https://github.com/usu171/trj2molden
• Owner: Usu171
• Created: 2023-11-20T12:43:08.000Z (about 1 year ago)
• Default Branch: main
• Last Pushed: 2023-11-20T16:32:54.000Z (about 1 year ago)
• Last Synced: 2023-11-20T19:50:51.870Z (about 1 year ago)
• Topics: orca, orca-quantum-chemistry, quantum-chemistry, xtb
• Language: Shell
• Homepage: https://usu171.uk/2023/11/20/trj2molden/
• Size: 3.91 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# 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`