Materials Simulation Codes

GAMESS: The General Atomic and Molecular Electronic Structure System provides a wide range of quantum chemical calculations for molecules. For more information please see the GAMESS web page.

CaChe: CAChe 5.0 for Windows is a leading computer-aided chemistry modeling package for experimental chemists conducting research in life sciences, materials and chemicals, as well as for undergraduate and graduate educators. The new Version 5.0 includes a new semiempirical method with 4x greater accuracy than current methods, challenging even experimental accuracy; modeling of molecules with up to 20,000 atoms; the inclusion of all main group elements in one semiempirical method; and more. For more information visit: http://www.cachesoftware.com/cache/index.shtml.

CPMD: The CPMD code is a plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. Its first version was developed by Jurg Hutter at IBM Zurich Research Laboratory starting from the original Car-Parrinello codes. For more information visit: http://www.cpmd.org/.

HyperChem: HyperChem is a molecular modeling program known for its quality, flexibility, and ease of use. HyperChem a 32-bit, Windows 95 or Windows NT application. HyperChem provides 3D visualization and animation, chemical calculations, molecular mechanics,drawing and database capabilities and much more. HyperChem interfaces easily to other programs, from desktop applications to user-written and third-party programs. Included is the Chemist's Developer Kit (CDK) to create a custom HyperChem interface to your C/C++, Fortran, Visual Basic programs.

NWChem: It provides many methods to compute the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wave function or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations. More information at the NWChem web page.

Paratec: PARAllel Total Energy Code. The code performs ab-initio quantum-mechanical total energy calculations using pseudopotentials and a plane wave basis set. Forces and stress can be easily calculated with PARATEC and used to relax the atoms into their equilibrium positions. For more information see the PARATEC web page.

VASP: VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/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 efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous groundstate. For more information visit: http://cms.mpi.univie.ac.at/vasp/. A link to the local tutorial is available here.

WIEN2k: The program package WIEN2k allows to perform electronic structure calculations of solids and is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. For more information visit the WIEN2k web page.

XMD: A program for performing molecular dynamics simulations using pair potential, Embedded Atom Method potentials (EAM), Tersoff's Silicon-Carbide potential or Stillinger-Weber Si potential. For more information see XMD web page.

Gaussian: Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures. This article introduces several of its new and enhanced features. For more information visit: .