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

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basissets
basissets
 
 
.DS_Store
.DS_Store
 
 
MO_eval_bf.m
MO_eval_bf.m
 
 
README.md
README.md
 
 
VRR.m
VRR.m
 
 
atomic_grid.m
atomic_grid.m
 
 
basisread.m
basisread.m
 
 
boysF.m
boysF.m
 
 
buildbasis.m
buildbasis.m
 
 
eri_primitive_fast.m
eri_primitive_fast.m
 
 
eval_bf.m
eval_bf.m
 
 
int_attraction.m
int_attraction.m
 
 
int_kinenergy.m
int_kinenergy.m
 
 
int_overlap.m
int_overlap.m
 
 
int_repulsion.m
int_repulsion.m
 
 
int_xc.m
int_xc.m
 
 
lebedev_grid.m
lebedev_grid.m
 
 
mocalc.m
mocalc.m
 
 
molecular_grid.m
molecular_grid.m
 
 
moplot.m
moplot.m
 
 
motest.m
motest.m
 
 
motest.mat
motest.mat
 
 
nucnucrepulsion.m
nucnucrepulsion.m
 
 
overlap_primitive.m
overlap_primitive.m
 
 
partitionweights.m
partitionweights.m
 
 
ryan_int_xc.m
ryan_int_xc.m
 
 
test_moplot.m
test_moplot.m
 
 

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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).

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

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matlab density-functional-theory molecular-orbital-theory kohn-sham restricted-hartree-fock

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