https://github.com/bskinn/run_jensen

Automation of ORCA M-L computations in the vein of Jensen, J Chem Phys 126, 014103 (2007)
https://github.com/bskinn/run_jensen

Last synced: 21 days ago
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Automation of ORCA M-L computations in the vein of Jensen, J Chem Phys 126, 014103 (2007)

• Host: GitHub
• URL: https://github.com/bskinn/run_jensen
• Owner: bskinn
• License: mit
• Created: 2015-09-01T01:52:35.000Z (about 9 years ago)
• Default Branch: master
• Last Pushed: 2015-11-24T04:03:48.000Z (almost 9 years ago)
• Last Synced: 2024-05-01T17:33:49.327Z (7 months ago)
• Language: Python
• Size: 70.3 KB
• Stars: 2
• Watchers: 3
• Forks: 0
• Open Issues: 13
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# run_jensen

Automation of ORCA M-L computations in the mode of Jensen et al., *J Chem Phys* **126**, 014103 (2007) ([doi:10.1063/1.2406071](http://dx.doi.org/10.1063/1.2406071))

Depends on functionality implemented in OpenAnharmonic (http://github.com/bskinn/opan)