Screenshots
Picture 1: The phenyl radical showing the spin density
overlaid with the total density rendered with transparency.
Multiple surfaces can be displayed and the settings for each
can be adjusted independently.
Picture 2: The transition structure for a
complex with eigenvectors for the imaginary mode overlaid.
Normal modes can ether be animated or displayed as arrows.
Picture 3: Plot of the highest occupied
molecular orbital (HOMO) for bacteriochlorin. The structure
was symmetrized before the calculation to give a perfect
D2h structure.
Picture 4: The HOMO for 12-Crown-4 rendered using the new Phong
shader.
Picture 5: Image of the fully integrated Q-Chem
User Interface (QUI) which allows for easy generation of
input files for the Q-Chem program.