Quantum Chemistry Programs

Gaussian, which is developed by the Gaussian, Inc.:

a. Main webpage: https://gaussian.com/

b. A webpage about Gaussian error messages: https://docs.computecanada.ca/wiki/Gaussian_error_messages,

c. FAQs about Gaussian: http://gaussian.com/faq/

d. Gaussian white papers and technical notes: http://gaussian.com/white/

Q-Chem, which is developed by the Q-Chem, Inc.:

a. Main webpage: https://www.q-chem.com/

b. Q-Chem manual: https://manual.q-chem.com/5.2/

c. Instructional materials: http://www.q-chem.com/InstructionalMatls.html

d. Workshops & Webinars: http://www.q-chem.com/qchem-website/ws_sch4.html

GAMESS-US, which is free of charge, developed by a group led by Prof. Mark Gordon:

a. Main webpage: https://www.msg.chem.iastate.edu/gamess/

b. Tutorials: https://www.msg.chem.iastate.edu/tutorials/tutorials.html

ORCA, which is free of charge, developed by a group led by Prof. Frank Neese:

a. Main webpage: https://orcaforum.kofo.mpg.de/app.php/portal

b. Tutorials: http://www.molphys.org/orca_tutorial/orca_hands_on.html

Psi4: http://www.psicode.org/index.php

PySCF: https://sunqm.github.io/pyscf/

NWChem: https://nwchemgit.github.io/

PyQuante: http://pyquante.sourceforge.net/

Dalton: https://www.daltonprogram.org/

Macs in Chemistry, a lot of programs are introduced there:

a. Main webpage: https://www.macinchem.org/