/abFlow

A tool to calculate and visualise molecular orbitals using RHF and DFT, written in MATLAB.

Primary LanguageMATLAB

abFlow

Authors: Joseph Abbott & Ryan Flores

Overview

A program to calculate and visualize the molecular orbitals of small molecules from molecular geometry, implemented from scratch using MATLAB and employing restricted closed-shell Hartree-Fock (RHF) and restricted closed-shell Kohn Sham density functional theory (DFT; RKS).