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General Quantum Chemistry Codes

NWChem

NWChem, part of the Molecular Science Software Suite, MS3, is a computational chemistry software designed to run on high-performance parallel supercomputers, as well as conventional workstation clusters.

GAMESS-US

The General Atomic and Molecular Electronic Structure System (GAMESS) is available for performing a variety of ab initio molecular orbital (MO) calculations. Similar functionality for many calculations can be found in NWChem, and GAMESS users are encouraged to use NWChem because it is optimized for Chinook.

MOLPRO

MOLPRO is an ab initio quantum chemistry software package. Similar functionality for many calculations can be found in newer versions of NWChem, and MOLPRO users are encouraged to try NWChem because it is optimized for Chinook.

VASP - Vienna Ab-initio Simulation Package 4.6*

The Vienna Ab-initio Simulation Package (VASP) performs ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. VASP is based on a finite-temperature, local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using matrix diagonalization schemes and Pulay mixing. Users of VASP on Chinook must have purchased their own license from VASP Material Physik. Similar functionality for many calculations can be found in newer versions of NWChem, which is optimized for Chinook, so VASP users are encouraged to try NWChem.

* Users need to have their own VASP license from VASP Developers.

Amsterdam Density Functional Code ADF 2006*

The Amsterdam Density Functional (ADF) package is software for first-principle electronic structure calculations via Density-Functional Theory (DFT). The code uses Slater-type orbital (STO) basis functions and has been parallelized for calculating large chemical systems.

* External users need to obtain their own ADF/BAND license from SCM.