Chemissian news

[June 2011] Chemissian v2.2 released

^NEW Added Cartesian to pure transformation of LCAO-MO (in "MO composition" window) - for more details see About Cartesian and spherical basis functions.

^NEW Added Energy shift option for calculated spectra, which is useful to obtain total spectrum of excited states generated from different references (for more details see here).

^NEW Added export of basis set (and geometry) to GAMESS/Gaussian and Q-Chem input formats (see structure window):

Export basis set to Gaussian, GAMESS or Q-Chem format

^NEW Support of Q-Chem output files and support of Spartan output files are added. All features (visualization of molecular orbital diagramms, UV-VIS spectrum, electron density map, calculation of populations, quantum-chemical bond order indexes, etc.) are available. Some notes to the outputs can be found in online help.
^NEW Calculation of charge/spin density, MOs and any linear combination of them can be performed in any user-specified points. For details see "0D" section here.
Other small improvements.

Resolved problem with contact form

Fixed a bug occurring when reading g-functions from Gaussian: basis set was not correctly read, therefore density maps could be slightly inaccurate.
^UPDATED Improved "MO Composition" window:

Updated molecular orbital composition window

^UPDATED Now it is easier to associate text with selected MO level in the MO diagram editor: just press '.' on the keyboard and "Set MO Text" window will be shown and activated for text entering. Typed text will be automatically saved (there is now need now to press "Set" button).

^UPDATED "AO Contribution in each MO Tool" --> "Analyze MO Compositions Tool":
- Now it is possible to consider contributions to the molecular orbitals by atomic orbitals, by atomic shells, by angular momentum ("spherical harmonics"), by atoms and by molecular fragments (e.g. groups of atoms).
^UPDATED "AO Coefficients window" --> "MO Composition window":
- This window displays composition of the current MO in molecular orbitals energy level diagram editor. And now by clicking on the "option" button it is possible to configure how the contributions to the MO will be calculated (by AOs, atoms, fragments, etc. or just LCAO-MO coefficient (default)).
UPDATED "Analyze populations and valences tool" -
- Now it is possible to group populations and valences by angular momentum.

Some problems when working in Windows Vista/Seven were solved.

^NEW Added "Analyze bonds tool":
Investigate bond order indexes and overlap populations between atoms and molecular fragments.
For more details see Analyze chemical bonding with Chemissian (and online help).

"Analyze populations tool" --> "Analyze populations and valences tool":
^NEWCalculate valence indexes for atoms, atomic orbitals, shells and molecular fragments.
For more details see Valences and Population analysis (and online help).

^UPDATED "Analyze electronic density tool" improvements (in 2D mode):
- Bonds between atoms are now shown.
- All atoms have individual sizes and colors.
- You can specify atoms which are to be shown: use trackbar interface element near the "Show structure" checkbox to set the "cut" distance and it will be shown only those atoms whose distance to the plane less than this "cut" distance. This option is usefull when there are many atoms in molecule and they hide the density map plane.
- Use mouse wheel to Zoom In / Zoom Out the contour density map plot and left mouse button to "drag" the plane.