January 12, 2005
The Hartwell Center is pleased to announce the addition of NWChem and GAMESS to the IBM Linux Cluster.
What is NWChem?
NWChem is an electronic-structure code that is designed to perform complex calculations on a molecular structure. It was specifically designed to perform well on high-performance parallel computers. NWChem allows, the following calculations to be performed:
- Hartree-Fock (e.g. RHF, UHF, ROHF etc.)
- DFT including spin-orbit DFT, with many exchange and correlation functionals.
- Complete Active Space SCF (CAS-SCF)
- Coupled-Cluster (CCSD, CCSD+T, etc.)
- limited CI (eg, CISD) with perturbative corrections
- MP2 (2nd-order Mollar-Plesset Perturbation Theory)
- In general: single-point calculations, geometry optimizations, vibrational analysis.
- Static one-electron properties, densities, electrostatic potentials.
- ONIOM model for multi-level calculations on larger systems
- Relativistic corrections (Douglas-Kroll, Dyall-Dirac, spin-orbit)
- Ab-initio molecular dynamics (Carr-Parinello)
- Extended (solid-state) systems DFT
- Classical force-fields (Molecular Mechanics: AMBER, CHARMM, etc.)
For additional information see the NWChem Home page:
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
What is GAMESS?
GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wave functions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wave functions include Configuration Interaction, second order perturbation theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. Analytic gradients are available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment Potentials, or continuum models such as the Polarizable Continuum Model. Numerous relativistic computations are available, including third order Douglas-Kroll scalar corrections, and numerous spin-orbit coupling options.
For additional information see the GAMESS Home Page:
http://www.msg.ameslab.gov/GAMESS/GAMESS.html
This graphic shows the Highest Occupied Molecular Orbital (HOMO) and the calculated dipole moment (the big yellow arrow) for a 12 base pair segment of DNA.
For information about the IBM LINUX Cluster contact Scott.Malone@stjude.org.
For information about NWChem and GAMESS contact Antonio.Ferreira@stjude.org.