DFT using rotating vectors

Computational Materials Enthusiast

Bash script to parse Gaussian 16 output files. Extracts energies (SCF, TD-DFT, thermochemistry) and HOMO-LUMO orbitals. Processes all .log/.out files in directory, outputs CSV. Easy to use, no dependencies//Script per file output Gaussian 16. Estrae energie e orbitali HOMO-LUMO. Elabora tutti i file .log/.out, crea CSV. Facile uso.

Some part of USPEX source code is published here to help users to interface new codes with USPEX, or debug the previous interfaces. Now, It is also possible to add new fitness functions to USPEX. This will allow users to search for any property that they want using evolutionary algorithm USPEX.

scripts for simplifiing the usual work with results of VASP calculations

Workflow tools for high-throughput QC calculations

netDFT : JAVA Density Functional Theory For

A collection of all my personal Quantum Espresso projects

a program designed to develop an exchange-correlation (XC) functional in Density Functional Theory (DFT) by assisting in the determination of parameters in the XC functional.

Calculate molecular descriptors to generate dataset

Optimized geometries of single molecules

Software for ORCA DFT Infrared data extraction, spectrum vizualization and csv export

Official repository of the QuantumLaP MSCA H2020 project

Python tool to convert 2D structures drawn in ChemDraw or similar programs saved as *.mol files into 3D Gaussian input files with realistic bond lengths and geometries//Converte strutture molecolari 2D disegnate in ChemDraw o programmi simili e salvate come file *.mol in file di input 3D per Gaussian, con lunghezze di legame e geometrie realistiche

Friendly Plot Phonon with Phonopy

Find the DFT of a real signal of N samples

Projetos que utilizam algoritmos com Transformadas Discretas de Fourier para análise de sinais no domínio da frequência ou do tempo (DFT e DTFT).

Calculation of DFT and IDFT of N Point Sequence

School Project: Laser game. Detecting and treating infrared signals form the guns to count the score.