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54573.
nvram-wakeup can read and write the wake up time in the BIOS (via /dev/nvram on recent 2.4.x kernels or direct I/O port access). On this wake up time the computer will be powered on automatically from the soft-off state. For the video disc recorder VDR, nvram-wakeup installs a hook script, that allows VDR to set a wake up time, when it powers down.
Description
(no translation yet)
Located in Package: nvram-wakeup
54574.
Read/write coreboot-related NVRAM/CMOS information
Summary
(no translation yet)
Located in Package: nvramtool
54575.
nvramtool is a utility for reading/writing coreboot parameters in NVRAM/CMOS and displaying information from the so-called 'coreboot table'.
Description
(no translation yet)
Located in Package: nvramtool
54576.
The coreboot table resides in low physical memory. It is created at boot time by coreboot, and contains various system information such as the type of mainboard in use. It specifies locations in the NVRAM/CMOS (nonvolatile RAM) where the coreboot parameters are stored.
Description
(no translation yet)
Located in Package: nvramtool
54577.
This program is mostly intended for (x86-based) systems that use coreboot, but can also be used for non-coreboot system (e.g. for dumping all NVRAM bytes).
Description
(no translation yet)
Located in Package: nvramtool
54583.
High-performance computational chemistry software
Summary
(no translation yet)
Located in Package: nwchem
54584.
NWChem can handle:
Description
(no translation yet)
Located in Package: nwchem
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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(no translation yet)
Located in Package: nwchem
54587.
High-performance computational chemistry software (data files)
Summary
(no translation yet)
Located in Package: nwchem-data
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