adc_excipol_data

Results of all calculations for the manuscript on excited state polarizabilities with ADC/ISR.

Description

• analysis.ipynb: Jupyter notebook that processes all calculations, prints all paper tables and dumps the final .csv file
• adc_excipol_results.csv: CSV table with all computational results

Requirements

• jupyter-lab
• cclib (this branch is needed to parse results)
• numpy, scipy
• matplotlib, seaborn
• pandas