CCL: Does exist electron density in excited states in ORCA?
- From: Arvydas Tamulis <tamulis-x-mserv.itpa.lt>
- Subject: CCL: Does exist electron density in excited states in
ORCA?
- Date: Tue, 3 Jan 2006 16:52:41 +0200 (EET)
Sent to CCL by: Arvydas Tamulis [tamulis(!)mserv.itpa.lt]
Dear Colleagues,
We are users of F. Neese developed ORCA an ab initio, DFT and
Semiempirical electronic structure package.
I have question: Do electron density and charges on atoms are
calculating in
excited states in ORCA during TD-DFT calculations?
Maybe you have calculated electron charge tunneling from electrondonor to
electronacceptor using TD-DFT in ORCA? How correct are calculated
electron
tunneling results comparing with experiments?
Do information concerning electron density in excited states is in ORCA
program generating *.gbw file?
Best regards,
Arvydas Tamulis