OpenCAP is currently capable of processing quantum chemistry data in order to perform 'projected' 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.

We currently support interfaces with the OpenMolcas and Q-Chem quantum chemistry packages.

If you have questions or need support, please open an issue on GitHub, or contact us directly at gayve.nosp@m.rjr@.nosp@m.bu.ed.nosp@m.u.

Users

For information on installing OpenCAP, please the installation page.

For information on constructing an input for OpenCAP, please see the input page.

For information on the interface with OpenMolcas, please see the OpenMolcas page.

For information on the interface with Q-Chem, please see the Q-Chem page.

For some introductory theoretical background on resonances and complex absorbing potentials, please see the theory page.

For our Python bindings and trajectory analysis tools, see the PyOpenCAP documentation.

Developers

Developers interested in adding new functionality should consult the developers notes to help get started.

The source code is publicly available under the MIT license on GitHub.