MoCalc2012 Icon


Graphical User Interface for MOPAC, GAMESS, Firefly, NWChem and ORCA

5.0 Stars (2)
23 Downloads (This Week)
Last Update:
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MoCalc2012 is a simple, efficient Graphical User Interface for MOPAC, GAMESS(US), Firefly, NWChem and ORCA.

MoCalc2012 Web Site


  • 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 Ratings

ease 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 4 / 5
features 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 4 / 5
design 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 4 / 5
support 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 4 / 5
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User Reviews

  • 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

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

    Posted 03/25/2017
  • 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

    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)

    Posted 12/11/2013
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Additional Project Details

Intended Audience

Science/Research, Engineering

User Interface

Win32 (MS Windows)

Programming Language

Visual Basic .NET



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