We have hosted the application mocalc2012 to run in windows online over linux online in order to run this application in our online workstations with Wine or directly.
Quick description about mocalc2012 to run in windows online over linux online:
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.
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