GitHub

Python package to process electronic structure calculation data (e.g., continuum solvation free energy) and statistical mechanics data (e.g., NASA polynomials) from Gaussian16 ...

We have provided a notebook of examples that calculate the free energy of solvation, in dft_toolbox/notebooks/DFT_Toolbox_Code_Snippets.ipynb.
GitHub

A Python-based workflow for converting InChI strings and XYZ files into DFT-optimised 3D molecular structures.

This tool provides a streamlined command-line interface for converting chemical identifiers (InChI strings) or existing molecular geometries (XYZ files) into quantum-mechanically optimised 3D ...
IEEE

The revised direct batch evaluation algorithm of optimal eigenvectors of the DFT matrix using the notion of Moore-Penrose matrix pseudoinverse

Abstract: The problem of batch generation of orthonormal Hermite-Gaussian-like eigenvectors separately for each eigenspace of the DFT matrix F is reconsidered. The singular value decomposition (SVD) ...
IEEE

The direct batch generation of Hermite-Gaussian-like eigenvectors of the DFT matrix using the notion of matrix pseudoinverse

Abstract: The discrete fractional Fourier transform (DFRFT) depends heavily on the availability of Hermite-Gaussian-like (HGL) orthonormal eigenvectors of the DFT matrix F. The direct batch evaluation ...