Software

Electronics

  • Spartan – Wavefunction, 6/15
  • Jaguar – Schrödinger, 6/15
  • GAMESSFREE, LMW – Mark Gordon, Iowa State U – 6/15
  • FireflyFREE, 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 – 6/15
    • ADF – DFT, 6/15
    • ACES – Rod Bartlett, U Florida, 6/15
    • Gaussian – 6/15
    • ColumbusFREE – T. Muller – extended multi-reference calculations – 6/15
    • DaltonFREE – 6/15
    • AMICAFREE – 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
    • PyquanteFREE, OpenSource – modules for making your own quantum program – 6/15
    • Crystal14 – periodic ab initio for solids – 6/15
    • ORCAFREE, L, W – F. Neese & F. Wennmohs, Max Planck Inst. – enter “Download Area” or Forums – 6/15
    • DFTB+FREE, L – T. Fraunheim, U. Bremen – implements semi-empirical DFTB (SCC & non-SCC) – 6/15
    • QMcBeaverFREE, L? – W. Goddard, Caltech – implements Quantum Monte Carlo (QMC) – 6/15
  • MOPAC2012FREE (to academics), LW – all main group + transition metals (PM6) Stewart Computational Chemistry – 6/15
  • MoViPacFREE – 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 Setsorder form – PNNL – 6/15

 

 

Visualization & GUI & Parsing/Conversion

  • Spartan – Wavefunction, 9/03
  • ChimeFREE – MDL (go to Downloads), 9/03
  • Molden FREE – PDB-GAMESS friendly, 7/06
  • gOpenMolFREE, LW – surfaces, maps, animations, 9/03
  • MolekelFREE, LW – surfaces, maps, animations, GAMESS-ADF-NBO friendly, 9/03
  • MolSurfFREE – on-line generation of VRML surfaces, maps from COSMO, VAMP, SMILES, 9/03
  • MoCalcFREE – Anderson Gaudio, U Federal Espírito Santo -interface, visualization, analysis for GAMES, Tinker, Rasmol, Mopac, Babel – 4/06
  • WebMOFREE, L – build, setup, analyze calcs over the Web, GAMESS friendly, 4/04
  • PyMOLFREE, LWM, C/Python-based – basic graphics, animations, superimpose, 4/04
  • RasMolFREE, LWM, famous molecule viewer, also see Protein Explorer and Chime here
  • JMVFREE? LW – Java-based Molecular Viewer, PDB-friendly (active site?), 4/04
  • DeepView Swiss PDB ViewerFREE, LWM – view, superimpose proteins (and more), 4/04
  • BioAdviser – W – view/compare small molecules up to big biomolecules, 4/04
  • ChimeraFREE, WLM – biomolecules, 4/04
  • JMolFREE – open-source Java-based viewer (like RasMol), GAMESS-Jaguar-PDB-Chime friendly, 4/04
  • GabeditFREE, LWM – GUI for GAMESS, Gaussian, Molcas, Molpro, MPQC, 2/11 (review)
  • FacioFREE, WL – GAMESS, Gaussian-friendly, 2/07
  • ChemCraft – W – GAMESS, Gaussian-friendly, 8/07
  • cclib – ADF = GAMESS = GAMESS-UK = Gaussian = Jaguar = Molpro = ORCA, 3/14

 

Electron Density & Orbitals

  • AimpacFREE – Bader, McMaster U, profile and theory pages, 2/10
  • MorphyFREE (small version only), WL – Popelier PDF book, 2/10
  • XaimFREE, L – Gaussian-ADF friendly
  • Aim2000FREE (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
  • TINKERFREE – Amber95, Charmm22, , MM3, OPLS
  • GhemicalFREE, L – direct links to MPQC

 

Dynamics

 

Drawing

 

Misc Links