This is code that performs N-body:Many-body calculations with various quantum chemistry software packages driven by Gaussian09 through the External
script feature.
Here are some papers that used this code:
- Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H2O)n = 2, 3, 4, 5, 6
- Assessing the accuracy of some popular DFT methods for computing harmonic vibrational frequencies of water clusters
- N-body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clusters
The approach is based on research under Greg Tschumper at the University of Mississippi.
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This has been translated from Python 2 to 3. To use the commit hooks specified in .pre-commit-config.yaml, pip install pre-commit
and pre-commit install
.