diatomic-molecules
There are 6 repositories under diatomic-molecules topic.
x2dhf/x2dhf
Two-Dimensional Finite Difference Hartree-Fock Program
ihavalyova/DiAtomic
Software package for performing various computations of diatomic molecules.
HPQC-LABS/potfit
Fits an anlalytic potential energy curve in order to reproduce spectroscopic or ab-initio data
fherreralab/DVR-Schrodinger-solver
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).
ankit7540/Raman-Intensity-Approxmn-Test
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.