Version 2.3 Projects

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This page itemizes some projects targeted for release in version 2.3.

  • Further Software Archeology and cleanup
  • Use Cmake to build all platforms
  • Improved documentation, including more C++ and Python example code
  • Test suite improvements using Ctest and Cdash -- automated nightly testing on Linux, Windows, and Mac
  • New 2D structure layout code
  • Improved stereochemistry
  • Improved aromaticity / Kekulization
  • New file formats
    •  ???
  • Added data types
    • Raman vibrational modes
    • Electronic structure (i.e., orbital energies)
    • Conformers from geometry optimizations
    • NMR data from QM codes