My drive to create pretty orbital pictures lead to two new papers, which I quite like: "New tools for the systematic analysis and visualization of electronic excitations" Part I: Formalism and Part II: Applications. Actually, a number of interesting things happened on the way and people seem to like it so far.
One of the interesting points is the discrepancy between the transition and difference density matrices. Both should give you a compact representation of the transition - but not necessarily the same one ...
For example these are the hole and particle densities (computed from the 1-particle transition density matrix) of the first two singlet excited states of adenine (using Jan's extension of my VMD plotting script) deriving from a ππ* and a nπ* state.
For comparison the attachment/detachment densities (computed from the difference density)
A Defense of Journal Impact Factors - Vilified, journal impact factor may still be useful for scientists. But use it with caution.
3 days ago