https://github.com/lukaswittmann/qube

QUBE (Quantum chemistry Utility for Benchmark Evaluation) is a Fortran-based tool designed for extracting energies from the output files of quantum chemistry calculations for large benchmark sets.
https://github.com/lukaswittmann/qube

computational-chemistry orca-quantum-chemistry quantum-chemistry theoretical-chemistry

Last synced: 2 months ago
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QUBE (Quantum chemistry Utility for Benchmark Evaluation) is a Fortran-based tool designed for extracting energies from the output files of quantum chemistry calculations for large benchmark sets.

• Host: GitHub
• URL: https://github.com/lukaswittmann/qube
• Owner: lukaswittmann
• Created: 2023-03-28T07:35:31.000Z (about 2 years ago)
• Default Branch: main
• Last Pushed: 2023-08-17T10:20:37.000Z (over 1 year ago)
• Last Synced: 2024-12-26T16:24:29.595Z (4 months ago)
• Topics: computational-chemistry, orca-quantum-chemistry, quantum-chemistry, theoretical-chemistry
• Language: Fortran
• Homepage:
• Size: 23.4 KB
• Stars: 3
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# QUBE - Quantum chemistry Utility for Benchmark Evaluation

QUBE (Quantum chemistry Utility for Benchmark Evaluation) is a Fortran-based tool designed for extracting energies from the output files of quantum chemistry calculations for large benchmark sets.

QUBE utilizes reference energies for statistical evaluation and comparison of the results obtained from the benchmark sets.