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

A centered DFT-based discrete fractional Fourier transform and its application to chirp signal parameter estimation

Abstract: We propose a new discrete fractional Fourier transform (DFrFT) scheme based on eigentransforms of the centered DFT matrix and present its application to chirp parameter estimation problem.
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) ...