#1 Sat Sep 15, 2018 7:39 am
Registered: Sep 2018
I wanted to investigate excited state properties of several diradicals. If someone here could help me approach this calculation that I want, it would really be of great help.
Some specific things that I wanted to know (if ever possible):
(a) the spin orientation of the first excited state
(b) spin density of the first excited state
(c) the most important excitation (double vs single excitation)
our lab has QChem Version 4.4