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About: Ghemical     Goto   Sponge   NotDistinct   Permalink

An Entity of Type : yago:Software106566077, within Data Space : dbpedia.demo.openlinksw.com associated with source document(s)

Type: Thingsoftwareschema:CreativeWorkworkwikidata:Q386724Softwareyago:Abstraction100002137yago:Code106355894yago:CodingSystem106353757yago:Communication100033020yago:Writing106359877yago:WrittenCommunication106349220yago:Software106566077 New Facet based on Instances of this Class

Ghemical is a computational chemistry software package written in C++ and released under the GNU General Public License. The program has graphical user interface based on GTK+2 and supports quantum mechanical and molecular mechanic models, with geometry optimization, molecular dynamics, and a large set of visualization tools. Ghemical relies on external code to provide the quantum-mechanical calculations — MOPAC provides the semi-empirical MNDO, MINDO, AM1, and PM3 methods, and MPQC methods based on Hartree–Fock calculations.