diatomic-molecules

There are 6 repositories under diatomic-molecules topic.

  • x2dhf/x2dhf

    Two-Dimensional Finite Difference Hartree-Fock Program

    Language:Fortran1341411

  • ihavalyova/DiAtomic

    Software package for performing various computations of diatomic molecules.

    Language:Python5102

  • HPQC-LABS/potfit

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

    Language:Roff4310

  • 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).

    Language:Jupyter Notebook3100

  • HPQC-LABS/betaFit

    Language:Roff1411

  • 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.

    Language:Jupyter Notebook201