Chemissian 4.23

Chemissian 4.23 | 7 Mb

Chemissian is an analyzing tool of molecules electronic structure and spectra. It can manipulate molecular orbital energy-level diagrams (Hartree-Fock and Kohn-Sham orbitals), calculated and experimental UV-VIS electronic spectra, electronic/spin density maps and prepare them for publication. Chemissian has a user-friendly graphical interface and lets you examine and visualize data from the output of Gaussian, US-Gamess, Firefly/PC-Gamess, Q-Chem, Molpro, NWChem and Spartan quantum chemical program packages. Chemissian tools helps you to investigate nature of transitions in UV-vis spectra, bonding nature, etc.

Build Molecular Orbitals energy level diagrams

- Due to the integrated graphical editor it is easy to add text labels to the diagrams, make connector lines between MO energy levels, text labels, occupy the energy levels with the electrons.
- You can analyze the electronic structure of molecules: you can move between energy levels simply using the keyboard cursor buttons and in a useful way obtain information about contributions to the current molecular orbital from atoms or molecular fragments and present the data in the most useful and demonstrative way: on the contribution diagram or directly on the MOs themselves.

Chemissian with its exciting and unsurpassed graphical analyzer of properties and composition of MOs, has the wide range of capabilities for analysis of electronic spectra of molecules. Chemissian offer tools for building electronic UV/VIS spectra directly from quantum-chemical data from GAMESS, Firefly(PC-GAMESS), GAUSSIAN, Spartan or Q-Chem output files:

Build spectrum in one step: just load Gamess/Firefly/Gaussian/Q-Chem/Spartan output with TDDFT/CIS data.
Having experimental spectra you can compare it with the calculated ones on the single diagram in the same wavelength scale.
Any number of spectra may be added on single diagram, which is useful, e.g. when solvent influence on the spectrum is considered.
Like in MOs editor it is possible to move between spectra peaks and correlate the current peak with transitions between MO energy levels

Home:

http://www.chemissian.com/

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