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2640126410 of 38392 results
54585.
* Molecular electronic structure methods using gaussian
basis functions for high-accuracy calculations of molecules
* Pseudopotentials plane-wave electronic structure methods for calculating
molecules, liquids, crystals, surfaces, semi-conductors or metals
* Ab-initio and classical molecular dynamics simulations
* Mixed quantum-classical simulations
* Parallel scaling to thousands of processors
Description
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Located in Package: nwchem
54586.
Features include:
* Molecular electronic structure methods, analytic second derivatives:
- Restricted/unrestricted Hartree-Fock (RHF, UHF)
- Restricted Density Functional Theory (DFT) using many local,
non-local (gradient-corrected) or hybrid (local, non-local, and HF)
exchange-correlation potentials
* Molecular electronic structure methods, analytic gradients:
- Restricted open-shell Hartree-Fock (ROHF)
- Unrestricted Density Functional Theory (DFT)
- Second-order Moeller-Plesset perturbation theory (MP2), using RHF and UHF
reference
- Complete active space SCF (CASSCF)
* Molecular electronic structure methods, single-point energies:
- MP2 with resolution of the identity integral approximation (RI-MP2), 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)
- Second-order approximate coupled-cluster singles doubles (CC2)
* Further molecular electronic structure features:
- Geometry optimization including transition state searches, constraints
and minimum energy paths
- Vibrational frequencies
- Equation-of-motion (EOM)-CCSD, EOM-CCSDT, EOM-CCSD(T), CC2,
Configuration-Interaction singles (CIS), time-dependent HF (TDHF) and
TDDFT, for excited states with RHF, UHF, RDFT, or UDFT reference
- Solvatisation using the Conductor-like screening model (COSMO) for RHF,
ROHF and DFT
- Hybrid calculations using the two- and three-layer ONIOM method
- Relativistic effects via spin-free and spin-orbit one-electron
Douglas-Kroll and zeroth-order regular approximations (ZORA) and
one-electron spin-orbit effects for DFT via spin-orbit potentials
* Pseudopotential plane-wave electronic structure:
- Pseudopotential Plane-Wave (PSPW), Projector Augmented Wave (PAW) or band
structure methods for calculating molecules, liquids, crystals, surfaces,
semi-conductors or metals
- Geometry/unit cell optimization including transition state searches
- Vibrational frequencies
- LDA, PBE96, and PBE0 exchange-correlation potentials (restricted and
unrestricted)
- SIC, pert-OEP, Hartree-Fock, and hybrid functionals (restricted and
unrestricted)
- Hamann, Troullier-Martins and Hartwigsen-Goedecker-Hutter norm-conserving
pseudopotentials with semicore corrections
- Wavefunction, density, electrostatic and Wannier plotting
- Band structure and density of states generation
* Car-Parrinello ab-initio molecular dynamics:
- Constant energy and constant temperature dynamics
- Verlet algorithm for integration
- Geometry constraints in cartesian coordinates
* Classical molecular dynamics:
- 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 quantum-classical:
- Mixed quantum-mechanics and molecular-mechanics (QM/MM) minimizations and
molecular dynamics simulations
- Quantum molecular dynamics simulation by using any of the quantum
mechanical methods capable of returning gradients.
Description
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Located in Package: nwchem
54587.
High-performance computational chemistry software (data files)
Summary
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Located in Package: nwchem-data
54588.
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 high-performance parallel supercomputers to conventional workstation clusters.
Description
(no translation yet)
Located in Package: nwchem-data Package: nwchem
54589.
This package contains the basis sets, pseudopotentials and AMBER/CHARMM parameter files.
Description
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Located in Package: nwchem-data
54591.
Nwipe is a command that will securely erase disks using a variety of recognised methods. It is a fork of the dwipe command used by Darik's Boot and Nuke (DBAN).
Description
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Located in Package: nwipe
54592.
Enhanced replacement for the write command
Summary
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Located in Package: nwrite
54593.
Nwrite is a replacement for the standard write program that lets you write directly to the terminal of another logged-in user without the overhead of talk taking over the full screen or the other user having to respond first.
Description
(no translation yet)
Located in Package: nwrite
54594.
Nwrite's advantages over traditional write include the ability to send the same message simultaneously to multiple users, and a receiver-configurable message format, including a tag at the start of each line that identifies the sender.
Description
(no translation yet)
Located in Package: nwrite
54604.
CERNLIB data analysis suite - patch pre-processor for source code
Summary
(no translation yet)
Located in Package: nypatchy
2640126410 of 38392 results

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