Two-Dimensional Finite Difference Hartree-Fock Program

Software package for performing various computations of diatomic molecules.

Fits an anlalytic potential energy curve in order to reproduce spectroscopic or ab-initio data

This repository contains Fortran code that computes the rovibrational structure of a diatomic molecule in a given closed-shell electronic potential curve. The eigensystem is obtained by using Discrete Variable Representation (DVR).

Python module implementing the collocation method for 1D ro-vibrational Schroedinger equation. This repo also includes datasets on ro-vibrational wavefunctions and polarizabilities of 12 diatomic molecules.