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of the hour:
Reinhard Maurer
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OS: Linux, ....
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NWChem provides many methods to compute the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction 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.
Some Features:
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.)
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
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