計算プログラム/GUI
MO/MM計算プログラム
OpenMOPAC [ http://openmopac.net/ ]
RM1(MOPAC) [ http://www.rm1.sparkle.pro.br/ ]
GAMESS(US) [ http://www.msg.chem.iastate.edu/gamess/ ]
Firefly (PC GAMESS) [ http://classic.chem.msu.su/gran/gamess/ ]
ORCA [ http://www.thch.uni-bonn.de/tc/orca/index.php ]
TINKER [ http://dasher.wustl.edu/tinker/ ]
ProteinDF / ABINIT-MP [ http://www.ciss.iis.u-tokyo.ac.jp/index.php ]
計算の入力作成・実行・出力可視化を行うGUI
Winmostar [ http://winmostar.com/ ]
Facio [ http://www1.bbiq.jp/zzzfelis/ ]
Molekel [ http://molekel.cscs.ch//wiki/pmwiki.php ]
Molden [ http://www.cmbi.ru.nl/molden/ ]
MacMolPlt [ http://www.scl.ameslab.gov/~brett/MacMolPlt/ ]
Jmol [ http://jmol.sourceforge.net/ ]