/dalspec

Python program for extracting absorption spectrum information from TDDFT calculations using the Dalton code (http://www.daltonprogram.org/). In addition, the program extracts the corresponding transition dipole moments and creates files in the .bild format for visualisation with UCSF Chimera (https://www.cgl.ucsf.edu/chimera/).

Primary LanguagePythonGNU General Public License v3.0GPL-3.0

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