MoCalc2012

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)

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