FreeON (original) (raw)
In computer software, FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry, formerly known as MondoSCF. It is highly modular, and has been written from scratch for N-scaling SCF theory in Fortran95 and C. Platform independent IO is supported with HDF5. FreeON should compile with most modern Linux distributions. FreeON performs Hartree–Fock, pure density functional, and hybrid HF/DFT calculations (e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or O(N lg N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field (-point), and an internal coordinate geometry optimizer allows full (atom+cell) relaxation using analytic derivatives. Effective core potent
| Property | Value |
|---|---|
| dbo:abstract | In computer software, FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry, formerly known as MondoSCF. It is highly modular, and has been written from scratch for N-scaling SCF theory in Fortran95 and C. Platform independent IO is supported with HDF5. FreeON should compile with most modern Linux distributions. FreeON performs Hartree–Fock, pure density functional, and hybrid HF/DFT calculations (e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or O(N lg N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field (-point), and an internal coordinate geometry optimizer allows full (atom+cell) relaxation using analytic derivatives. Effective core potentials for energies and forces have been implemented, but Effective Core Potential (ECP) lattice forces do not work yet. Advanced features include O(N) static and dynamic response, as well as time reversible Born Oppenheimer Molecular Dynamics (MD). (en) |
| dbo:genre | dbr:Computational_Chemistry |
| dbo:latestReleaseDate | 2013-11-08 (xsd:date) |
| dbo:latestReleaseVersion | 1.0.8 |
| dbo:license | dbr:GNU_General_Public_License |
| dbo:programmingLanguage | dbr:C_(programming_language) dbr:Fortran |
| dbo:thumbnail | wiki-commons:Special:FilePath/FreeON_notext_logo.jpg?width=300 |
| dbo:wikiPageExternalLink | https://github.com/FreeON/freeon http://www.nongnu.org/freeon/Vision.html |
| dbo:wikiPageID | 22304651 (xsd:integer) |
| dbo:wikiPageLength | 5495 (xsd:nonNegativeInteger) |
| dbo:wikiPageRevisionID | 1123330913 (xsd:integer) |
| dbo:wikiPageWikiLink | dbr:Quantum_chemistry dbr:Density_functional_theory dbr:Unix dbr:Unix-like dbr:Computational_Chemistry dbr:Computer_software dbr:FreeBSD dbr:GNU_General_Public_License dbr:GPL dbr:Linux dbr:C_(programming_language) dbr:Fortran dbr:Effective_Core_Potential dbc:Computational_chemistry_software dbr:HDF5 dbr:Molecular_Dynamics dbr:B3LYP dbr:LCAO dbr:List_of_quantum_chemistry_and_solid_state_physics_software dbr:Hartree–Fock dbr:Internal_coordinate |
| dbp:genre | dbr:Computational_Chemistry |
| dbp:latestReleaseDate | 2013-11-08 (xsd:date) |
| dbp:latestReleaseVersion | 1 (xsd:integer) |
| dbp:license | dbr:GNU_General_Public_License |
| dbp:logo | FreeON notext logo.jpg (en) |
| dbp:logoSize | 72 (xsd:integer) |
| dbp:name | FreeON (en) |
| dbp:operatingSystem | Linux, FreeBSD, Unix and like operating systems (en) |
| dbp:programmingLanguage | dbr:C_(programming_language) dbr:Fortran |
| dbp:wikiPageUsesTemplate | dbt:COI dbt:Distinguish dbt:Infobox_software dbt:Multiple_issues dbt:Notability dbt:Portal_bar dbt:Primary_sources dbt:Start_date_and_age dbt:Ubl dbt:Chemistry_software |
| dct:subject | dbc:Computational_chemistry_software |
| rdf:type | owl:Thing dbo:Software schema:CreativeWork dbo:Work wikidata:Q386724 wikidata:Q7397 yago:Abstraction100002137 yago:Code106355894 yago:CodingSystem106353757 yago:Communication100033020 yago:Writing106359877 yago:WrittenCommunication106349220 yago:Software106566077 |
| rdfs:comment | In computer software, FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry, formerly known as MondoSCF. It is highly modular, and has been written from scratch for N-scaling SCF theory in Fortran95 and C. Platform independent IO is supported with HDF5. FreeON should compile with most modern Linux distributions. FreeON performs Hartree–Fock, pure density functional, and hybrid HF/DFT calculations (e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or O(N lg N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field (-point), and an internal coordinate geometry optimizer allows full (atom+cell) relaxation using analytic derivatives. Effective core potent (en) |
| rdfs:label | FreeON (en) |
| owl:differentFrom | dbr:Freon |
| owl:sameAs | freebase:FreeON wikidata:FreeON https://global.dbpedia.org/id/4jnBs |
| prov:wasDerivedFrom | wikipedia-en:FreeON?oldid=1123330913&ns=0 |
| foaf:depiction | wiki-commons:Special:FilePath/FreeON_notext_logo.jpg |
| foaf:homepage | http://www.nongnu.org/freeon/Vision.html |
| foaf:isPrimaryTopicOf | wikipedia-en:FreeON |
| foaf:name | FreeON (en) |
| is dbo:wikiPageRedirects of | dbr:MondoSCF |
| is dbo:wikiPageWikiLink of | dbr:Index_of_physics_articles_(F) dbr:List_of_quantum_chemistry_and_solid-state_physics_software dbr:MondoSCF |
| is foaf:primaryTopic of | wikipedia-en:FreeON |
