opencap-1.0.1

Bug fix: Previously could not read geometry from .fchk when there were more than 5 atoms. Should now work in all cases.

OpenCAP command line version includes usage instructions and more helpful output.

OpenCAP 1.0.0

OpenCAP 1.0.0 release notes

This is the first release of OpenCAP and its Python API PyOpenCAP. OpenCAP is an open-source application aimed at extending the capabilities of electronic structure packages to describe metastable electronic states using the complex absorbing potential method(CAP).

Supported packages

• OpenMolcas
• PySCF

Supported Potentials

• Box
• Smooth Voronoi