quantum chemistry0-0 excitation energiescomposite proceduresThe task to assess the performance of quantum chemical methods in describing electronically excited states has in recent years started to shift from calculation of vertical (Delta E-ve) to calculation of 0-0 excitation energies (Delta E-00)...
Jacobsen, E.E., Kristensen, B.B., Nowack, P., Worm, T.: Software evolution: prototypical deltas. In: TOOLS (31), pp. 14–30. IEEE Computer Society (1999) Kriglstein, S, Wallner, G, Rinderle-Ma, S A visualization approach for difference analysis of process models and instance tr...
Delta values can be provided as an input, and are given as an output. Installation Requires Python 3.5+. Does not work in 2.7. Sorry. PyPi pip install cbsyst Conda-Forge conda install cbsyst -c conda-forge Example Usage import cbsyst as cb import numpy as np # Create pH master ...
A direct relations for FECO order p, refractive index dispersion n(lambda) at each FECO peaks and refractive index variation delta n(lambda) from one FECO peak to the next one are explicitly obtained. The method of calculation is successively applied to a fixed thickness ZnO, ZnS, ZnSe, ...