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Depends: ${shlibs:Depends}, ${misc:Depends}, nwchem-data (= ${source:Version})
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Depends: ${shlibs:Depends}, ${misc:Depends}, nwchem-data (= ${source:Version}), mpi-default-bin
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Description: High-performance computational chemistry software
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NWChem aims to provide its users with computational chemistry tools that are
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scalable both in their ability to treat large scientific computational
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chemistry problems efficiently, and in their use of available parallel
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computing resources from high-performance parallel supercomputers to
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conventional workstation clusters. NWChem software can handle
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conventional workstation clusters.
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NWChem software can handle:
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* Biomolecules, nanostructures, and solid-state
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* From quantum to classical, and all combinations
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* Gaussian basis functions or plane-waves
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* Scaling from one to thousands of processors
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* Properties and relativity
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* Electronic structure methods:
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- Restricted/unrestricted or restricted open-shell Hartree-Fock (RHF, UHF,
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ROHF), including analytical gradients
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- Density Functional Theory (DFT) using many local, non-local (gradient-
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corrected) or hybrid (local, non-local, and HF) exchange-correlation
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potentials, including analytical gradients
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- Second-order Moeller-Plesset pertubation theory (MP2), including
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analytical gradients and resolution of the identity integral approximation
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MP2 (RI-MP2), using RHF and UHF reference
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- Complete active space SCF (CASSCF), including analytical gradients
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- Coupled cluster singles and doubles, triples or pertubative triples and
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quadruples (CCSD, CCSDT, CCSD(T), CCSDTQ), with RHF reference, including
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analyical gradients for closed-shell CCSD
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- Unrestricted configuration interaction theory (CISD, CISDT, and CISDTQ)
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- Unrestricted iterative many-body perturbation theory (MBPT(2), MBPT(3),
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- Equation-of-motion (EOM)-CCSD, EOM-CCSDT, EOM-CCSDTQ and
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Configuration-Interaction singles (CIS), time-dependent HF (TDHF), TDDFT,
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for excited states with RHF, UHF, RDFT, or UDFT reference
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- Ground- and excited states in the iterative second-order model CC2
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- Geometry optimization including transition state searches, contstraints
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and minimum energy paths, as well as vibrational frequencies
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- Hybrid calculations using the two- and three-layer ONIOM method
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- Solvatisation using the Conductor-like screening model (COSMO) for RHF,
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- Relativistic effects via spin-free and spin-orbit one-electron
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Douglas-Kroll and zeroth-order regular approximations (ZORA) and
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one-electron spin-orbit effects for DFT via spin-orbit potentials
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* Pseudopotential plane-wave electronic structure calculations:
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- Conjugate gradient and limited memory BFGS minimization
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- Car-Parrinello (extended Lagrangian dynamics)
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- Constant energy and constant temperature Car-Parrinello simulations
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- Fixed atoms in cartesian and SHAKE constraints in Car-Parrinello
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- Pseudopotential libraries
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- Vosko and PBE96 exchange-correlation potentials (spin-restricted and
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- Hamann and Troullier-Martins norm-conserving pseudopotentials with
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optional semicore corrections
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- Automated wavefunction initial guess, now with LCAO
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- Orthorhombic simulation cells with periodic and free space boundary
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- Modules to convert between small and large plane-wave expansions
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- Interface to DRIVER, STEPPER, and VIB modules
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- Polarization through the use of point charges
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- Mulliken, point charge, DPLOT (wavefunction, density and electrostatic
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potential plotting) analysis
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* Classical molecular dynamics:
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- Single configuration energy evaluation, energy minimization and molecular
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- Free energy simulation (multistep thermodynamic perturbation (MSTP) or
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multiconfiguration thermodynamic integration (MCTI) methods with options of
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single and/or dual topologies, double wide sampling, and separation-
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- Force fields including effective pair potentials (AMBER, GROMOS, CHARMM),
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first order polarization, self consistent polarization, smooth particle
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mesh Ewald (SPME), periodic boundary conditions and SHAKE constraints
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* Mixed quantum-classical:
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- Mixed quantum-mechanics and molecular-mechanics (QM/MM) minimizations and
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molecular dynamics simulations
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- Quantum molecular dynamics simulation by using any of the quantum
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mechanical methods capable of returning gradients.
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Package: nwchem-data
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Depends: ${shlibs:Depends}, ${misc:Depends}