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).

Name		Name	Last commit message	Last commit date
Latest commit History 81 Commits
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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