MoCalc2012 is a simple, efficient Graphical User Interface for MOPAC, DFTB+, GAMESS(US), Firefly, NWChem, ORCA and PSI4.

Features

  • 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.
  • Supports Linux versions of MO programs via Windows 10 Subsystem for Linux (WSL)

Project Samples

Project Activity

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License

GNU General Public License version 2.0 (GPLv2)

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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.
    1 user found this review helpful.
  • 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)
    2 users found this review helpful.
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Additional Project Details

Operating Systems

Windows

Intended Audience

Science/Research, Engineering

User Interface

Win32 (MS Windows)

Programming Language

Visual Basic .NET

Database Environment

Flat-file

Related Categories

Visual Basic .NET Chemistry Software, Visual Basic .NET Data Visualization Software, Visual Basic .NET Education Software

Registered

2013-05-04