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Chemissian is a powerful tool for analyzing the electronic structure and spectra of molecules. With this tool, you can build and analyze molecular orbital energy-level diagrams using both Hartree-Fock and Kohn-Sham methods...
Additionally, you can compare calculated experimental UV-VIS electronic spectra with experimental ones on the same plot, calculate and visualize spin natural orbitals, natural transition orbitals, electronic and spin densities, and prepare them for publication.
The graphical interface of Chemissian is user-friendly, making it easy to examine and visualize data from output files generated by various quantum chemical program packages, including Gaussian, US-Gamess, Firefly/PC-Gamess, Q-Chem, Molpro, NWChem, ORCA, Turbomole and Spartan. Chemissian can be used to investigate the nature of transitions in UV-vis spectra, as well as the bonding nature of molecules.
Features:
Build Molecular Orbitals energy level diagrams: With the integrated graphical editor, it's a breeze to add text labels to MO diagrams. You can also add connecting lines between MO energy levels and "occupy" the energy levels with electrons...
Chemissian offers the ability to examine the electronic structure of molecules, including the option to navigate between energy levels using either a keyboard or mouse cursor...
Build, visualize and interpret UV-Visible Spectra from Gamess, Firefly, Gaussian, Spartan, Q-Chem, Orca and NWChem outputs: Chemissian provides a comprehensive graphical analyzer that can analyze the composition of MOs and electronic spectra of molecules. With a range of tools available, you can build electronic UV/VIS spectra from output files generated by various quantum-chemical programs such as GAMESS, Firefly(PC-GAMESS), GAUSSIAN, Spartan, NWChem, Orca or Q-Chem...
Analyze electronic density distribution: With the help of Chemissian, one can examine the distribution of electronic and spin density, as well as the difference or "defomation" density...
Calculate populations and valences: Chemissian can calculate Mulliken and Simple populations of atomic orbitals, shells, "spherical Harmonics", atomic or molecular fragments (any group of atoms)...
Calculate quantum-chemical bond order indexes and overlap populations: Use Chemissian to investigate the bonding nature in molecules - calculate quantum-chemical bond order indexes and overlap populations for every bond in a molecule. It is also possible to analyze "generalized bond, e.g. "bond" between molecular fragments.
Work with several calculations at the same time: It is possible to gather and analyze the results of multiple calculations in one document using Chemissian. For instance, if you have the starting reagents and the final reaction product, you may want to examine the changes in the electronic structure...
Save results in a single file: Save the obtained document in a Chemissian file format. It will allow one to keep all data in a single compressed file...
Chemissian - Changelog:
New Added: Chemissian can now calculate spin natural orbitals as the eigenvectors of the spin density matrix in UHF/UDFT calculations. This new feature is valuable for analyzing the nature of unpaired electrons.
For a given UHF/UDFT calculation click the "a-b" button in the Structure window. Chemissian will calculate the engenvectors of the spin density matrix. One can analyze and plot these spin natural orbitals using:
- Tools -> Analyze MO compositions.
- Tools -> Analyze electronic density.
Improved support of Gaussian output files.
Other small improvements.
Size: 6.34 MB