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

Chang, Yuan-Pin; Filsinger, Frank; Sartakov, Boris G.; Küpper, Jochen

doi:10.1016/j.cpc.2013.09.001

Datensatz

DATENSATZ AKTIONENEXPORT

Zur Ablage hinzufügen

Lokale TagsFreigabegeschichteDetailsÜbersicht

Freigegeben

Zeitschriftenartikel

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

MPG-Autoren

/persons/resource/persons21507

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

Externe Ressourcen

Es sind keine externen Ressourcen hinterlegt

Volltexte (beschränkter Zugriff)

Für Ihren IP-Bereich sind aktuell keine Volltexte freigegeben.

Volltexte (frei zugänglich)

1308.4076v2.pdf
(Preprint), 2MB

Ergänzendes Material (frei zugänglich)

Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar

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: https://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.