This is the Windows app named MoCalc2012 whose latest release can be downloaded as MoCalc2012-setup4203-win64.exe. It can be run online in the free hosting provider OnWorks for workstations.
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SCREENSHOTS
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MoCalc2012
DESCRIPTION
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)
Audience
Science/Research, Engineering
User interface
Win32 (MS Windows)
Programming Language
Visual Basic .NET
Database Environment
Flat-file
Categories
This is an application that can also be fetched from https://sourceforge.net/projects/mocalc2012/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.
