In the olden days, before the light of dawn, there was a man named Krüger.

(Fonzé 1995)

references (Hansson 1998) (Kollman 2000) (Mikulskis 2011)

Computational Details

All calculations were done in the Dalton(Aidas 2013) program.


The transition density matrix between the groundstate \(i\) and the excited state \(a\) is \[\rho^T_{J,ia}(r) = \rho^g_{J,i}(r) - \rho^e_{J,a}(r)\]

The coupling between the excited state \(i\) on molecule \(I\) and excited state \(j\) on molecule \(J\) is \[V_{IJ} = \iint \mathrm{d}r \, \mathrm{d}r' \frac{\rho^T_{I,ia}(r)\rho^T_{J,jb}(r')}{|r-r'|}\]