Materials Physics & Computational Chemistry

CARC supports a wide range of open source and licensed computational chemistry and materials physics software, from the first-principles electronic structure of molecules and materials to force field-driven and ab initio molecular dynamics and mechanics. A list of codes and software packages that are currently installed on CARC machines can be found below. To request the installation of additional codes, please submit a help request to

Custom workshops for specific application domains (chemistry, nanoscience, materials) or workflows can be designed in collaboration with CARC Applications Scientists and Systems staff. For inquiries, please contact

Key: PW = planewave, AO = atomic orbital

Code/ Software Suite GPU Accelerated?  Brief Description


or Free (non-periodic)

Basis set Installed versions Machines


Electronic Structure Yes PW 7.0.5, 7.4.2, 7.8.2 nano, Gibbs, Ulam
ADF Yes Electronic Structure Both AO 2012, 2013, 2014 nano, Gibbs
ASE No Visualization N/A N/A 3.8.1 nano, Ulam
ATK No Electronic Structure Yes AO; PW via abinit 2015 nano, Gibbs
GAMESS Yes Electronic Structure No AO 2009Jan12 nano, Gibbs, pequena, 
Gaussian  No Electronic Structure No AO 03, 09 nano, Gibbs, pequena, Ulam
GPAW Yes Electronic Structure Yes both 0.10.0 nano
GROMACS Yes MM/MD N/A N/A 4.5.5, 4.6.2, 4.6.3, 5.0.5, 5.0.6, 5.1 Xena, nano, pequena, Gibbs, Metropolis, Ulam
LAMMPS Yes MM/MD N/A N/A 5May13, 28Jun14, 5Sep14, 10Aug15, 7Dec15 pequena, nano, Xena, Ulam, Galles, Metropolis
Molden No Visualization N/A N/A 5.2.2. nano
Multiwfn No Wavefunction Analysis N/A N/A 3.3.7 Gibbs
NAMD Yes MM/MD N/A N/A 2.7b1, 2.9, 2.10,  Xena, Metropolis, nano, pequena, Gibbs, Ulam
NWCHEM Yes Electronic Structure Both Both 5.1.1, 6.1.1, 6.3r2 pequena, nano, Gibbs
Octopus Yes Electronic Structure Both Grid 5.0.0 Xena, Gibbs
Orca No Electronic Structure No AO 2.9.1, 3.0.0, 3.0.1, 3.0.3 Nano, Gibbs, Xena, Ulam
Quantum Espresso Yes Electronic Structure Yes PW 5.2.0 Gibbs, Nano
VASP Yes Electronic Structure Yes PW 4.6, 5.2.12 Gibbs, pequena, Ulam
VENUS No Direct Dynamics No AO 4.2013 Gibbs
VMD Yes Visualization N/A N/A 1.9.1, 1.9.2 nano, Gibbs, Ulam

There are a number of very helpful GUI-based based codes that can be installed on your local machine and used for building, visualizing and rendering structures, preparing input scripts, and analyzing the results of calculations. CARC also has very large visualization screens available for use in the Workshop Room. Email for more information or to set up an appointment. 

Code Description
ASE The ASE-GUI is a useful program for constructing, visualizing and manipulating periodic structures.
Avogadro Open source program that supports building input scripts for codes such as Gaussian, Orca, and NWChem.
Chimera A highly extensible program for interactive visualization and analysis of molecular structures and related data, including density maps, supramolecular assemblies, sequence alignments, docking results, trajectories, and conformational ensembles. Publication quality images and animations can be generated
GaussView Proprietary program for use with the Gaussian code.
Jmol An open source Java-based visualization tool for molecular systems. Can be used to view trajectory files of the type produced by Orca. Can also be imbedded in websites for viewing molecules online.


Open source visualization program. Can be used to view, render and animate structures. Scripting can be done in python. 
VESTA Visualization program focused on periodic structures. Has functions for manipulating densities and predicting diffraction patterns. 
VMD Very powerful GPU-accelerated visualization and analysis program that can natively read structure or density files from many programs including, but not limited to pdb, xyz, VASP POSCAR, and Gaussian cube files. Has extensive analysis tools such as RMSD and PROPKA.  Can also render very high quality images and animations using a number of different ray-tracing programs. 

Center for Advanced Research Computing

MSC01 1190
1601 Central Ave. NE
Albuquerque, NM 87106

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