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adfexcit's Introduction

adfexcit

The python package is created to mainly analyze the molecular orbitals and excitations in ADF calculations. Currently the main application of the package is to provide quanities needed in the studies of chemical enhancements of surafce enhanced Raman scattering using 'two state model' (J. AM. CHEM. SOC. 131, 4090) and Placzek formula (J. Chem. Phys. 74, 4930). You are welcome to find other applications of the package and update the scripts when the format of ADF outputs evolves.

dependencies

The package requires numpy.

example

The example folder contains python scripts showing how to use the package to do molecular orbital analysis, excitation analysis, Placzek formula, and two state model. When you update the scripts in the package, please update the files in the example folder accordingly. Before running the example scripts, make sure the path of the package is added to PYTHONPATH in your bashrc. Otherwise, you have to find other ways of importing the package.

additional notes

Some features of the package may have also been covered by the chemPackage (https://github.com/jensengrouppsu/chemPackage).

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