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MoCalc2012

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

5.0 Stars (1)
50 Downloads (This Week)
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Description

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

MoCalc2012 Web Site

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.

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User Reviews

  • 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

Registered

2013-05-04

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