ESTEEM: Explicit Solvent Toolkit for Electronic Excitations of Molecules

ESTEEM is an open source package for calculations of excited state and spectroscopic properties of molecules in solvent environments, developed by Nicholas Hine at the University of Warwick.

It is built upon the python framework provided by the Atomic Simulation Environment and can call upon a number of different electronic structure and molecular dynamics codes, and machine-learning techniques.

The project is still under active development but is feature-complete and has some level of documentation (improving all the time). The code’s git repository on bitbucket contains the latest development version and can be used to report any issues.

The Explicit Solvent methodology that has been adapted to a workflow in ESTEEM is based on the ideas described in the papers below. If you find this project useful, I would appreciate if you cite these works:

M.A.P. Turner, M.D. Horbury, V.G. Stavros, N.D.M. Hine, Determination of secondary species in solution through pump-selective transient absorption spectroscopy and explicit-solvent TDDFT, J. Phys. Chem. A 123, 873 (2019).

T.J. Zuehlsdorff, P.D. Haynes, M.C. Payne, and N.D.M. Hine, Predicting solvatochromic shifts and colours of a solvated organic dye: The example of Nile Red, J. Chem. Phys. 146, 124504 (2017)

ESTEEM is installable via pip: installation should be as simple as:

$ pip3 install esteem

Acknowledgements: Some parts of ESTEEM are based on python scripting by members of my research group including Tim Zuehlsdorff, David Turban, Matt Turner, Carlo Maino and Panos Kourtis.


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