Release History

2.3.1

• Removed unused package from requirements file

2.3.0

• Fixed a typo in the Serenity interface.

• Updated default orbital mapping approach in consistent_active_orbital_spaces.py and added an option to always exclude core orbitals from the active space if they cannot be mapped consistently.

2.2.0

• Raise specific exception when single-reference case is encountered

• Update address in license

• Fix typo in Serenity interface

2.1.0

• Added an interface to Serenity that provides a map, mapping orbitals between multiple structures. This map can be used to ensure a consistent CAS along reaction coordinates.

2.0.0

Initial Features of the Python Versions:

• The standard AutoCAS algorithm to select active spaces.

• Selection of a general active space for excited states.

• The large active space protocol for ground and excited states.