Software

Electronics

  • Spartan – Wavefunction, 2020
  • Jaguar – Schrödinger, 6/15
  • GAMESS – FREE, LMW – Mark Gordon, Iowa State U – 6/15
  • Firefly – FREE, WL – Alex Granovsky, Moscow State U – 6/15

    Ascalaph (from Agile Molecule) – Interface for Firefly, NWChem & more – 6/15

  • more post-HF programs
    • NWChem – FREE, LM – 2020
    • ADF (in SCM & AMS) – DFT, 2020
    • ACES – FREE, R. Bartlett, U Florida, 2020
    • Gaussian – 2020
    • Columbus – FREE – H. Lischka, F. Plasser, U. Vienna – 2020
    • Dalton (& LSDalton) – FREE – 2020
    • AMICA – FREE – 9/03
    • Q-Chem – 6/15
    • Dirac – relativistic all-electron calculations – 6/15
    • Molcas – B. Roos, U. Lund, Sweden – 6/15
    • Molpro – H-J Werner & P.J. Knowles – 6/15
    • Pyquante – FREE, OpenSource – modules for making your own quantum program – 6/15
    • Crystal14 – periodic ab initio for solids – 6/15
    • ORCA – FREE, L, W – F. Neese & F. Wennmohs, Max Planck Inst. – 7/21
    • DFTB+ – FREE, L – T. Fraunheim, U. Bremen – implements semi-empirical DFTB (SCC & non-SCC) – 6/15
    • QMcBeaver – FREE, L? – W. Goddard, Caltech – implements Quantum Monte Carlo (QMC) – 6/15
  • MOPAC2012 – FREE (to academics), LW – all main group + transition metals (PM6) Stewart Computational Chemistry – 6/15
  • ConstruQt (ChemAlive) – Freemium, cloud – PM6 (now, DFT planned) up to 100 heavy, ChemAlive adds user structures to its ever-growing database – 2/20
  • MoViPac – FREE – T. Weymuth, ETH – novel approach to normal mode analysis – 6/15 (see DOI 10.1002/jcc.23036 & 10.1002/jcc.23958)
  • Computational Chemistry List
    (and Archive) – JOIN !!! SUPPORT !!! – 6/15
  • EMSL Basis Sets – order form – PNNL – 6/15

Visualization & GUI & Parsing/Conversion

  • Spartan – Wavefunction (wikipedia) – 6/17
  • Multiwfn – FREE – LWM, multifunctional wavefunction analyzer (MEP, density, AIM, ELF, etc. 2011 DOI 10.1002/jcc.22885) – 6/17
  • TopMod – FREE? – platform for electron localization function (ELF) – 6/17
  • Molden – FREE – PDB-GAMESS friendly – 6/17
  • Molekel – FREE, LWM – surfaces, maps, animations – 6/17
  • MoCalc2012 – FREE – gui for MOPAC, GAMESS, Firefly, NWChem and ORCA – 6/17
  • WebMO – semi-FREE, L – build, setup, analyze calcs over the web using a separate user-installed compute platform: GAMESS, NWChem, ORCA, etc.  – 6/17
  • PyMOL – semi-FREE, LWM, molecular visualization system (view, render, animate, present) – 6/17
  • DeepView Swiss PDB Viewer 4.1 – FREE, LWM – view, superimpose several proteins (and more) – 6/17
  • Chimera – FREE, WLM – UCSF, biomolecules – 6/17
  • JMol – FREE – open-source browser-based HTML5 viewer and stand-alone Java viewer for chemical structures in 3D – 6/17
  • Gabedit – FREE, LWM – GUI for GAMESS, ORCA, etc. – 6/17 (review)
  • Facio – FREE, WL – GUI for Firefly, GAMESS, etc. & indispensable for fragment MO analysis in GAMESS – 6/17
  • ChemCraft – W – gui for GAMESS, Gaussian input & output, also provides quasi-support for NWChem, ORCA, etc. – 6/17

Electron Density & Orbitals

  • Aimpac – FREE – Bader, McMaster U, profile and theory pages, 2/10
  • Morphy – FREE (small version only), WL – Popelier PDF book, 2/10
  • Xaim – FREE, L – Gaussian-ADF friendly
  • Aim2000 – FREE (small version only), W 5/05
  • AIMAll – WLM – Keith, 1/14
  • AOMix – W – Gorelsky, Stanford, Resolve Spartan or Jaguar wavefns into fragment orbs or do charge decomp analysis, 4/04
  • NBO – LW – Weinhold, U Wisconsin, Natural Atomic Orbital analysis of Spartan & Jaguar wavefn, 4/04
  • ELF with TopMod – L – instructions, GAMESS, Gaussian-friendly, 8/08

Mechanics

  • Spartan – Wavefunction, MMFF
  • Macromodel – Schrodinger
  • TINKER – FREE – Amber95, Charmm22, , MM3, OPLS
  • Ghemical – FREE, L – direct links to MPQC

Dynamics

Drawing

Misc Links