MoCalc2012 is a simple, efficient Graphical User Interface for MOPAC, DFTB+, GAMESS(US), Firefly, NWChem and ORCA.


  • Use built-in 'JSME' or 'CH5M3D' or your favorite external molecule editors e.g. 'Avogadro' or ACD's 'ChemSketch' for input generation.
  • Loads molecules from files or imports from internet databases.
  • Accepts 2D-, 3D-, SMILES/Inchi-structures and crystallographic data as input.
  • Extensive filtering options for files containing multiple structures.
  • MM based optimization and conformer search prior to MO calculation.
  • Batch processing.
  • Job Manager.
  • Display geometry, orbitals, surfaces, animations, normal modes using integrated 'JSmol/Jmol' viewer.
  • View Energy Level Diagrams, SCF/Geometry Convergence Diagrams, Reaction Path Diagrams,- DOS-, IR-, UV-, Raman-, -NMR and other spectra.
  • Scaling of vibrational frequencies and conversion of NMR tensors to chemical shifts.
  • Comparison of calculated and experimental spectra.

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User Reviews

  • Excellent and conscientious author who is working on this program as an educational tool to introduce students to ab initio calculations, yet powerful enough for more advanced users to leverage for a variety of simulations.

  • Well done and very useful! Thanks! Found a glitch trying to calculate NMR spectrum with Firefly: it says it cannot find gamess.13-64.pgi.linux.blas (I'm on Windows XP)

    1 user found this review helpful.
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Additional Project Details

Intended Audience

Science/Research, Engineering

User Interface

Win32 (MS Windows)

Programming Language

Visual Basic .NET

Database Environment