ParabolicSolvationEnergies allows to calculate donor number values using conceptual Density Functional Theory methods. The basic theory is detailed in: "Quantitative Solvation Energies from Gas-Phase Calculations: First Principles Charge Transfer and Perturbation Approaches", R. A. Miranda-Quintana, V. S. J. Craig, J. Smiatek; Chem. Comms. (submitted)
ParabolicSolvationEnergies is distributed under GPL License version 3 (GPLv3).
Python >= 3.3; http://www.python.org/
Numpy >= 1.9.1; http://www.numpy.org/
SciPy >= 0.11.0; http://www.scipy.org/
Matplotlib >= 1.0; http://matplotlib.org/
The file solvation_fit.py provides the functionality to fit the experimental data using C-DFT methods. The file solvation_cv.py allows to run the cross-validation tests. The file solvation_cv_output.py generates the output files. The experimental values must be provided in a separate file containing three columns separated by ",":
solvent,cation,anion,dH-+,dHsol,dG-+,dGsol
Currently, the ionization energies and electron affinities are included as dictionaries in the solvation_cv_output.py file.
Please, cite both the associated manuscript:
"Quantitative Solvation Energies from Gas-Phase Calculations: First Principles Charge Transfer and Perturbation Approaches", R. A. Miranda-Quintana, V. S. J. Craig, J. Smiatek; Chem. Comms. (submitted)
And this repository:
Some relevant references are:
1- C-DFT-based solvation models:
"Enthalpic contributions to solvent–solute and solvent–ion interactions: Electronic perturbation as key to the understanding of molecular attraction", J. Smiatek, J. Chem. Phys., 150, 174112, (2019).
"Specific Ion Effects and the Law of Matching Solvent Affinities: A Conceptual Density Functional Theory Approach", J. Smiatek, J. Phys. Chem. B, 124, 2191, (2020).
2- Perturbations in C-DFT:
"Fractional electron number, temperature, and perturbations in chemical reactions", R. A. Miranda-Quintana, P. W. Ayers, Phys. Chem. Chem. Phys., 18, 15070, (2016).
"Perturbed reactivity descriptors: the chemical hardness", R. A. Miranda-Quintana, Theo. Chem. Acc., 136, 76, (2017).