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Analyze molecular orbital composition - calculateĬontributions from atomic orbitals, atoms, molecular fragments, shells, etc.

Also it is possible to calculate valences of atomic orbitals, shells,"spherical harmonics", atoms and fragments:.

Chemissian can calculate Mulliken and Simple populations of atomic orbitals, shells, "spherical Harmonics", atomic or molecular.

For this only the standard Gamess/Firefly/Gaussian/Q-Chem/Molpro(Molden)/Spartan output file is used, e.g.

build the distribution along a given line (one-dimensional).

Chemissian can build the distributions as three-dimensional surfaces,.

Using Chemissian it is possible to analyze the electronic and spin density distribution, difference ("defomation") density, individual molecular orbital, and any arbitrary linear combination of them (e.g.

Calculating and visualizing natural transition orbitals:.

based on the information about the composition of molecular orbitals from the output files of Gamess/Firefly/Gaussian/Q-Chem/Spartan. metal-to-ligand charge transfer, ligand-to-ligand charge transfer, pi-pi*, etc.

Using Chemissian tools it is easy to investigate and interpret the nature of spectra transitions, e.g.

Chemissian allows editing the obtained spectrum diagram by adding text labels and other graphical objects.

Like in the MO diagram editor it is possible to move between peaks in a spectrum and correlate the current peak with transitions between MO levels:.

when the solvent influence on the spectrum is considered. Any number of spectra can be added on a single diagram, which is useful, e.g.Having experimental spectra you can compare it with the calculated ones on a single diagram in the same wavelength scale.Build spectrum in one step: just load Gamess/Firefly/Gaussian/Q-Chem/Spartan output containing the TDDFT/CIS data.Chemissian offer tools for building electronic UV/VIS spectra directly from the quantum-chemical data generated by GAMESS, Firefly(PC-GAMESS), GAUSSIAN, Spartan, NWChem or Q-Chem output files: Chemissian will show the information about contributions to the current molecular orbital from atomic or molecular fragments in a convinient way: on the contribution diagram or directly on the MOs diagram:īuild, visualize and interpret UV-Visible Spectra from Gamess, Firefly, Gaussian, Spartan and Q-Chem outputsĬhemissian has a rich graphical analyzer of composition of MOs and a wide range of capabilities to analyze electronic spectra of molecules. It is possible to move between energy levels simply using the keyboard or the mouse cursor. One can analyze the electronic structure of molecules.Due to the integrated graphical editor it is easy to add text labels to MO diagrams, add connecting lines between MO energy levels, occupy the energy levels with the electrons:.Chemissian tools can be used to investigate the nature of transitions in UV-vis spectra, bonding nature, etc.įor the news see news page Chemissian Features: Build Molecular Orbitals energy level diagrams

Chemissian has a user-friendly graphical interface and lets you examine and visualize the data from the output files generated by Gaussian, US-Gamess, Firefly/PC-Gamess, Q-Chem, Molpro, NWChem, ORCA, Turbomole and Spartan quantum chemical program packages. It allows one to build and analyze molecular orbital energy-level diagrams (Hartree-Fock and Kohn-Sham) analyze calculated experimental UV-VIS electronic spectrum and compare it with experimental one on the same plot calculate and visualize natural transition orbitals, electronic and spin densities and prepare them for publication. Chemissian is an analyzing tool of the molecule electronic structure and spectra.