Selected computational chemistry program manuals:

Useful tools/programs:

  • Avogadro: cross-platform molecule viewer
  • Jmol: cross-platform molecule viewer
  • cclib: loads of Python commandline tools for handing compchem output

Free books and tutorials:

In 2016 I delivered a short introductory course to MOPAC, a semi-empirical quantum chemistry program. The slides are available here [pdf1, pdf2], errors and omissions excepted (and expected)!