This repository contains tutorials, python programs to perform various quantum mechanical calculations using TeraChem, Gaussian, Orca, and Psi4. There are tons of more program coming to this repository.
GaussGlow is your ultimate tool for generating Gaussian Vibronic Spectra with ease and precision. Dive deep into the quantum realm and visualize your results like never before!
Easily generate input files for quantum chemistry calculations related to charge transfer.
Transforms experimental spectra from the wavelength domain to the frequency domain or performs a lineshape transformation based on the spectroscopy type (absorption or emission) and saves the transformed data to CSV files.
A Python Program To Generate Nuclear Ensemble Sepctra From DFT and TDDFT Vertical Excitation/De-excitation Calculations