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2640126410 of 38391 results
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
- 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,
- 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
- SIC, pert-OEP, Hartree-Fock, and hybrid functionals (restricted and
- 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.
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Located in Package: nwchem
High-performance computational chemistry software (data files)
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Located in Package: nwchem-data
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.
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Located in Package: nwchem-data Package: nwchem
This package contains the basis sets, pseudopotentials and AMBER/CHARMM parameter files.
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Located in Package: nwchem-data
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).
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Located in Package: nwipe
Enhanced replacement for the write command
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Located in Package: nwrite
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.
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Located in Package: nwrite
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.
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Located in Package: nwrite
CERNLIB data analysis suite - patch pre-processor for source code
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Located in Package: nypatchy
This package contains the Nypatchy family of programs, the successors to Patchy and Ypatchy. These programs are intended for working with sets of patches (for instance, for use on different machine architectures) meant to be applied to a source code tree. The patch sets and common source code are maintained as a single text-based Patchy Master file (PAM file). PAM files can contain C, FORTRAN, or assembly code.
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Located in Package: nypatchy
2640126410 of 38391 results

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Contributors to this translation: 4E4F, AUGUSTIN BRONDINO, Abdoulaye, Achraf cherti, Alban CLERGEOT, Alban V, Alex THIERRY, Alexandre, Alexandre Croteau, Alexandre Franke, Anne, Anthony Noël, Apophis666, Aquilon, ArnaultVandeveld, Arnold Couchard, Arthur Sauvage, Arzach, Aurélien RIVIERE, Aurélien Ribeiro, Babey, Baptiste, Baptiste Fontaine, Bass_DR, Benitron, Berenger Okei, Bernos Guillaume, Bertrand Croq, Beuss, Bi30, Blackestmajor, Bonsoir, Borni DHIFI, Bristow, Bruno, Bruno Avet, Bruno Patri, Cajuteq, Carcasse, CedS, Christophe Eschbach, Citron28, Clarence Snickers, ClemZ, CoudCoud, Damien Haïkal, DarkVodKa, David ., David Futcher, David Nottin, Eglantine Schmitt, Eloiltiti Achraf, Elrick, Emmanuel Gil Peyrot, Enrico Rosina, Ersplus, Flo Rahl, Florent (LSc), Florian-delaroche, FreddyONe73, GIRONE Remi, Geoffrey, Glyca, Goshu, GuiMol, Guillaume, Gwab, Havok Novak, Indhi Rousseau, Ir0nsh007er, J&V Georges, Jean-Christophe, Jean-Marc, Jerod212, Joachim R., Jonas Rockenbauer, Jonathan Pasquier, Julien, Julien Henry, Julien Humbert, Julien Rouvier, JurisZombie, Kafi, Kolibry, Ktux, Laurent N, Laurent Thibaud, Le Bourhis Mikaël, Lentdormi, Lola Farret, Louis Dubois, Louis Moureaux, Lucas Bayol, Maeda, Marot Célestin, Mathieu Disy, Max, Maxence BOTHOREL, Maxim Lopez, Michael Vogt, MilkaJinka, Moneron Xavier, Morgan, NSV, NaSH, Nguyen Jérémy, Nicolas Delvaux, Nicolas Robin, Nissar Chababy, OUBRAIM Rachid, Olivier, Olivier Copetto, Olivier FAYOLLE, Olivier Febwin, Olivier Vopat, OlivierT, PEIGNOT Kévin, Paer, Paquelier Alain, Pascal Maugendre, Paul Forget, Paulvirtuel, Philip Millan, Philippe, Pier-Luc Ducharme, Pierre Scacchi, Pierre Slamich, Pierre-Alexandre Racine, Pierre-Alexis, Pierrick Vandenbroucke, Pika3D, Pique, Plank, Quentin Dorveaux, Quentin Santander, Ralphi2811, Remiweb, Robin Dumont-Chaponet, Romain, Romain, Roms, Rémi Larrouquis, Salvato-Vallverdu, SarahSlean, Seb24, Serge Pilon, Simon, Simon THOBY, St3ph, Stanislas Michalak, Stéphane Maniaci, Stéphane V, Sydney, Sylvhem, Sylvie Gallet, Tarek, Teo Tedoldi, Teromene, Thibault Févry, Thomas, Thomas Quaglio, Thomas.M, TiiXel, Titanet, Toxxic Zad, Tubuntu, Valentin Lorentz, William, Xavier, YannUbuntu, Yayel, Yohann, Youcef PhnixLord, Yvan Arnaud, Yvance77, _Syzygy_, afro luffy, antoine, axelle oxford, bameylan, blackorpheus, bloch, bpascal123, calvin, clappier, clement62910, cocof35, constantin, didier Belot, dom, dpl29, electroluth, elyr, enebre, fabkzo, flobe, fredb59, fredurb1, gerard, gisele perreault, grosvalpin, hamelin, hucste, idon'thaveaname, jdt37b, jean-bernard marcon, jlla, jplemoine, judejude, kidpaddle, kleiber, kura, lann, ldmpub, le_youki, lebendre, ljere, londumas, louis1806, mart3300, michel_95, moberch, mothsArt, oswald_volant, parislanuit, pythaboc, royto, samuel poette, seb35690, shunesburg69, slurbe, stagelll, sylvain, thenasa, tiritchi, vmerlet, vovd, yasmine, yeassay, ymadec, yohann.