ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis.

CFOUR (Coupled-Cluster techniques for Computational Chemistry) is a program package for performing high-level quantum chemical calculations on atoms and molecules.

The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.

Gaussian is a popular quantum chemistry software package.

Gaussview is a graphic interface for the Gaussian software.

There are NBO functions that come with the Gaussian program. However, there is also an add on package to Gaussian that installs extended NBO functionality. Both are available at the Alabama Supercomputer Center.

Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types.

OpenMX (Open source package for Material eXplorer) is a software package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic localized basis functions.