Package: nwchem (6.6+r277462 and others)
Links for nwchem
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External Resources:
 Homepage [www.nwchemsw.org]
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Highperformance computational chemistry software
NWChem is a computational chemistry program package. It provides methods which are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from highperformance parallel supercomputers to conventional workstation clusters.
NWChem can handle:
* Molecular electronic structure methods using gaussian basis functions for highaccuracy calculations of molecules * Pseudopotentials planewave electronic structure methods for calculating molecules, liquids, crystals, surfaces, semiconductors or metals * Abinitio and classical molecular dynamics simulations * Mixed quantumclassical simulations * Parallel scaling to thousands of processors
Features include:
* Molecular electronic structure methods, analytic second derivatives:  Restricted/unrestricted HartreeFock (RHF, UHF)  Restricted Density Functional Theory (DFT) using many local, nonlocal (gradientcorrected) or hybrid (local, nonlocal, and HF) exchangecorrelation potentials * Molecular electronic structure methods, analytic gradients:  Restricted openshell HartreeFock (ROHF)  Unrestricted Density Functional Theory (DFT)  Secondorder MoellerPlesset perturbation theory (MP2), using RHF and UHF reference  Complete active space SCF (CASSCF)  TimeDependent Density Functional Theory (TDDFT) * Molecular electronic structure methods, singlepoint energies:  MP2 with resolution of the identity integral approximation (RIMP2) or spincomponent scaled approach (SCSMP2), using RHF and UHF reference  Coupled cluster singles and doubles, triples or pertubative triples (CCSD, CCSDT, CCSD(T)), with RHF and UHF reference  Configuration interaction (CISD, CISDT, and CISDTQ)  Secondorder approximate coupledcluster singles doubles (CC2)  Statespecific multireference coupled cluster methods (MRCC) (BrillouinWigner (BWMRCC) and Mukherjee (MkMRCC) approaches) * Further molecular electronic structure features:  Geometry optimization including transition state searches, constraints and minimum energy paths (via the Nudged Elastic Band (NEB) and Zero Temperature String methods)  Vibrational frequencies  Equationofmotion (EOM)CCSD, EOMCCSDT, EOMCCSD(T), CC2, ConfigurationInteraction singles (CIS), timedependent HF (TDHF) and TDDFT, for excited states with RHF, UHF, RDFT, or UDFT reference  Solvatisation using the Conductorlike screening model (COSMO) for RHF, ROHF and DFT, including analytical gradients  Hybrid calculations using the two and threelayer ONIOM method  Relativistic effects via spinfree and spinorbit oneelectron DouglasKroll and zerothorder regular approximations (ZORA) and oneelectron spinorbit effects for DFT via spinorbit potentials * Pseudopotential planewave electronic structure:  Pseudopotential PlaneWave (PSPW), Projector Augmented Wave (PAW) or band structure methods for calculating molecules, liquids, crystals, surfaces, semiconductors or metals  Geometry/unit cell optimization including transition state searches  Vibrational frequencies  LDA, PBE96, and PBE0 exchangecorrelation potentials (restricted and unrestricted)  SIC, pertOEP, HartreeFock, and hybrid functionals (restricted and unrestricted)  Hamann, TroullierMartins and HartwigsenGoedeckerHutter normconserving pseudopotentials with semicore corrections  Wavefunction, density, electrostatic and Wannier plotting  Band structure and density of states generation * CarParrinello abinitio molecular dynamics (CPMD):  Constant energy and constant temperature dynamics  Verlet algorithm for integration  Geometry constraints in cartesian coordinates * Classical molecular dynamics (MD):  Single configuration energy evaluation  Energy minimization  Molecular dynamics simulation  Free energy simulation (multistep thermodynamic perturbation (MSTP) or multiconfiguration thermodynamic integration (MCTI) methods with options of single and/or dual topologies, double wide sampling, and separation shifted scaling)  Force fields providing effective pair potentials, first order polarization, self consistent polarization, smooth particle mesh Ewald (SPME), periodic boundary conditions and SHAKE constraints * Mixed quantumclassical:  Mixed quantummechanics and molecularmechanics (QM/MM) minimizations and molecular dynamics simulations  Quantum molecular dynamics simulation by using any of the quantum mechanical methods capable of returning gradients.
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Download nwchem
Architecture  Version  Package Size  Installed Size  Files 

alpha (unofficial port)  6.16  13,943.5 kB  59,611.0 kB  [list of files] 
amd64  6.6+r277461  11,154.9 kB  66,272.0 kB  [list of files] 
arm64  6.6+r277461  8,968.1 kB  53,303.0 kB  [list of files] 
armel  6.5+r262436  9,004.9 kB  52,064.0 kB  [list of files] 
armhf  6.5+r262436  9,193.2 kB  39,737.0 kB  [list of files] 
hppa (unofficial port)  6.5+r262436+b1  10,788.6 kB  60,170.0 kB  [list of files] 
hurdi386  6.5+r262436  9,009.4 kB  59,976.0 kB  [list of files] 
i386  6.6+r277462  9,209.0 kB  60,195.0 kB  [list of files] 
kfreebsdamd64  6.6+r277461  10,918.8 kB  65,886.0 kB  [list of files] 
kfreebsdi386  6.5+r262436  9,012.5 kB  59,996.0 kB  [list of files] 
mips  6.5+r262434  9,304.1 kB  61,898.0 kB  [list of files] 
mipsel  6.5+r262436  8,358.5 kB  56,243.0 kB  [list of files] 
powerpc  6.5+r262436  9,042.9 kB  53,340.0 kB  [list of files] 
powerpcspe (unofficial port)  6.5+r262434  9,739.3 kB  54,624.0 kB  [list of files] 
ppc64 (unofficial port)  6.5+r262436  9,342.3 kB  60,444.0 kB  [list of files] 
ppc64el  6.6+r277461  9,507.5 kB  60,019.0 kB  [list of files] 
s390x  6.5+r262436  9,812.7 kB  65,410.0 kB  [list of files] 
sparc64 (unofficial port)  6.3+r11  9,755.1 kB  56,512.0 kB  [list of files] 
x32 (unofficial port)  6.3+r23  10,259.4 kB  55,157.0 kB  [list of files] 