https://github.com/usu171/autoopt

Automatic geometric optimization
https://github.com/usu171/autoopt

orca orca-quantum-chemistry quantum-chemistry

Last synced: 23 days ago
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Automatic geometric optimization

• Host: GitHub
• URL: https://github.com/usu171/autoopt
• Owner: Usu171
• Created: 2023-11-20T11:56:41.000Z (about 1 year ago)
• Default Branch: main
• Last Pushed: 2023-11-20T12:15:23.000Z (about 1 year ago)
• Last Synced: 2023-11-20T13:34:47.614Z (about 1 year ago)
• Topics: orca, orca-quantum-chemistry, quantum-chemistry
• Language: Shell
• Homepage: https://usu171.uk/2023/11/20/autoopt/
• Size: 1000 Bytes
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# Automatic geometric optimization (for ORCA)

If there are imaginary mode in geometric optimization, adjust the structure and continue optimization until there are no imaginary mode.

You can also use Compound Methods (see manual 9.47)

## How to use

Change your input file to 1.inp

Run `./autoopt.sh`