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MoCalc2012

Posted on by Robin Ding Leave a comment Chemistry, Education, Visualization
5.0

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

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Website https://mocalc2012.sourceforge.io/
Tags
License GNU General Public License version 2.0 (GPLv2)
Platform Windows
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.