Quantum Chemistry


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 DIRAC program computes molecular properties using relativistic quantum chemical methods.


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.


MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations developed and maintained by the quantum chemistry research group at the Department of Physical Chemistry and Materials Science, TU Budapest.


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.