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Chemissian Changelog

What's new in Chemissian 4.01

Feb 28, 2014
  • Visualization and computation of natural transition orbitals
  • Natural transition orbitals
  • Partial support of Turbomole and ORCA files via MOLDEN format
  • Possibility to save MO diagram as "High resolution image".
  • New options for energy axis (MO diagram)
  • Support of NWChem 6.3
  • Support of Windows® 8 and Windows® 8.1
  • Other small improvements

New in Chemissian 3.3 (Dec 4, 2012)

  • Visualisation of TDDFT UV-VIS spectra from NWChem output files
  • Considerably increased speed of 3D-surfaces rendering
  • Improvements in Plot & Analyze UV-VIS spectrum Tool:
  • Spectra diagram is now scaled automatically to fill all the window (by default). However, it is still possible to manually set height and width in the spectrum options window (Edit -> Edit spectrum options).
  • Export line spectrum to text file (Plot -> Export calculated peaks)
  • Export spectrum shape to text file (Plot -> Export calculated shapes).
  • In an exported *.txt file there will be two columns.
  • The first column corresponds to the energy values (wavelengths) (in selected units).
  • Second is the shape-function value.
  • If there are several calculated spectra there will be additional columns.
  • Energy-axis in , with variable increments. You can manually set increments for supported energy units (eV, nm, cm-1, a.u.). For this go to Edit -> Edit spectrum options > Energy axis (or just double click somewhere near the bottom axis). Note: there is also "Labels antioverlap" checkbox. Checking it will prevent an overlapping of labels at energy axis.
  • Possiblily to specify input energy unit for experimental spectrum.
  • Fixed some bugs with scaling experimental spectrum.
  • Support of large (> 2 GB) NWChem-output files.