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- List_of_quantum_chemistry_and_solid-state_physics_software abstract "Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years.The following table illustrates the capabilities of the most versatile software packages that show an entry in two or more columns of the table.† "Academic": academic (no cost) license possible upon request; "Commercial": commercially distributed.‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow the simulation of systems with lower dimensionality within a supercell. Specified here is the capability for actual simulation within lower periodicity.1 The CAMPOS project (which includes Dacapo) states that all code is GPL. The Dacapo distribution itself does not contain any license information.2 QuanPol is a full spectrum and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US.3 Through Ascalaph4 Through interface to MOPAC5 Using exact exchange DFT6 Distributed with Quantum ESPRESSO7 Web service integrating MPQC.8 TeraChem is the first fully GPU-accelerated quantum chemistry software.9 Atomistix ToolKit also contains finite-bias NEGF electron transport calculations with open boundary conditions.10 Through CRYSCOR program.11 However, available in the Schrödinger Suite.".
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink aimpro.ncl.ac.uk.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink dft.physics.cornell.edu.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink mainpage.html.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink molds.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink erkale.googlecode.com.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink HiLAPW.html.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink PEtot.html.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink jdftx.sourceforge.net.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink ntchem_e.html.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink SPRKKR.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink ParaGauss.html.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink qmcpack.cmscc.org.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink nrlmol.html.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink www.atelgraphics.com.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink Products.html.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink software.aspx.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink www.cryscor.unito.it.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink program.html.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink www.dftb-plus.info.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink www.dftb-plus.info.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink www.ergoscf.org.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink aims.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink www.fireball-dft.org.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink andersen.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink www.flapw.de.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink www.newtonx.org.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink www.openmx-square.org.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink sq.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink p.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink www.quantum-espresso.org.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink www.rspt.net.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink molecular-modeling-platform.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink www.sphinxlib.de.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink fsatom.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageExternalLink gpaw.
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageID "12544818".
- List_of_quantum_chemistry_and_solid-state_physics_software wikiPageRevisionID "606758269".
- List_of_quantum_chemistry_and_solid-state_physics_software hasPhotoCollection List_of_quantum_chemistry_and_solid-state_physics_software.
- List_of_quantum_chemistry_and_solid-state_physics_software subject Category:Computational_chemistry_software.
- List_of_quantum_chemistry_and_solid-state_physics_software subject Category:Density_functional_theory.
- List_of_quantum_chemistry_and_solid-state_physics_software subject Category:Lists_of_software.
- List_of_quantum_chemistry_and_solid-state_physics_software subject Category:Molecular_modelling_software.
- List_of_quantum_chemistry_and_solid-state_physics_software subject Category:Physics_software.
- List_of_quantum_chemistry_and_solid-state_physics_software comment "Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software.".
- List_of_quantum_chemistry_and_solid-state_physics_software label "List of quantum chemistry and solid-state physics software".
- List_of_quantum_chemistry_and_solid-state_physics_software label "Lista di software di chimica computazionale".
- List_of_quantum_chemistry_and_solid-state_physics_software label "Programas computacionais para química quântica".
- List_of_quantum_chemistry_and_solid-state_physics_software sameAs Lista_di_software_di_chimica_computazionale.
- List_of_quantum_chemistry_and_solid-state_physics_software sameAs Programas_computacionais_para_química_quântica.
- List_of_quantum_chemistry_and_solid-state_physics_software sameAs Q3834766.
- List_of_quantum_chemistry_and_solid-state_physics_software sameAs Q3834766.
- List_of_quantum_chemistry_and_solid-state_physics_software wasDerivedFrom List_of_quantum_chemistry_and_solid-state_physics_software?oldid=606758269.
- List_of_quantum_chemistry_and_solid-state_physics_software isPrimaryTopicOf List_of_quantum_chemistry_and_solid-state_physics_software.