PyOpenCAP Documentation¶
PyOpenCAP is the Python API for OpenCAP, an open-source software aimed at extending the functionality of quantum chemistry packages to describe resonances. PyOpenCAP uses the pybind11 library to expose C++ classes and methods, allowing calculations to be driven within a Python interpreter.
PyOpenCAP is currently capable of processing quantum chemistry data in order to perform ‘perturbative’ complex absorbing potential calculations on metastable electronic states. These calculations are able to extract resonance position and width at the cost of a single bound-state electronic structure calculation.
To get started, please see our tutorial.
If you have questions or need support, please open an issue on GitHub, or contact us directly at gayverjr@bu.edu.
PyOpenCAP is released under the MIT license.