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

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons21507

Filsinger,  Frank
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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1308.4076v2.pdf
(Preprint), 2MB

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Zitation

Chang, Y.-P., Filsinger, F., Sartakov, B. G., & Küpper, J. (2014). CMIstark: Python package for the Stark-effect calculation and symmetry classification of linear, symmetric and asymmetric top wavefunctions in dc electric fields. Computer Physics Communications, 185(1), 339-349. doi:10.1016/j.cpc.2013.09.001.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0014-65C4-3
Zusammenfassung
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 numerical 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.