CMISTARK: Python package for the Stark-effect calculation and symmetry classification of linear, symmetric and asymmetric top wavefunctions in dc electric fields

TL;DR

CMIstark is a Python software package that calculates and visualizes Stark energy levels and symmetry classifications for various molecular topologies, aiding research in molecular physics and spectroscopy.

Contribution

The paper introduces CMIstark, a Python-based, extendable tool that efficiently computes and analyzes Stark energy curves for different molecular geometries using symmetry considerations.

Findings

Provides fully labeled Stark energy curves for different molecules.

Uses optimized numerical routines for fast calculations.

Stores data in HDF5 for easy access and analysis.

Abstract

The Controlled Molecule Imaging group (CMI) at the Center for Free Electron Laser Science (CFEL) has developed the CMIstark software to calculate, view, and analyze the energy levels of adiabatic Stark energy curves of linear, symmetric top and asymmetric top molecules. The program exploits the symmetry of the Hamiltonian to generate fully labeled adiabatic Stark energy curves. CMIstark is written in Python and easily extendable, while the core numer- ical calculations make use of machine optimized BLAS and LAPACK routines. Calculated energies are stored in HDF5 files for convenient access and programs to extract ASCII data or to generate graphical plots are provided.