From owner-chemistry@ccl.net Thu Oct  3 11:23:00 2013
From: "Jayashree Nagesh yfpjaya|a|gmail.com" <owner-chemistry__server.ccl.net>
To: CCL
Subject: CCL:G: CIS Excited State Orbitals and occupancy in Gaussian
Message-Id: <-49218-131003112147-6062-oo/cNVLkdzZ3+C2kWHmYRw__server.ccl.net>
X-Original-From: "Jayashree  Nagesh" <yfpjaya#gmail.com>
Date: Thu, 3 Oct 2013 11:21:46 -0400


Sent to CCL by: "Jayashree  Nagesh" [yfpjaya*_*gmail.com]
Hi,

Have you tried 'Density=Current' in your keyword input line? This prints the current CIS root density into the checkpoint file, which you can view and read from the formatted version.

Jayashree

Sent to CCL by: "Peter D Jarowski" [p.d.jarowski__surrey.ac.uk]
Hi CCLers:

I am trying to do some state energy level diagrams for a metal complex and its excimer. In order to do
this I need the ground and first excited triplet orbital energy levels of the molecule and its dimer. I have
optimized both systems in both states with TD MO6HF. However, TD does not provide an excited state
wave function with orbital energy levels. Thus, I am following up with single point CIS and CIS(D)
calculations, which I see can be used to build excited state molecular orbitals and possibly
occupancies. However, I have not been able to find any instruction on how to do this in Gaussian. As it
stands now the calculation gives me transition energies an then prints the ground state wave function.
This happens whether I select a root or not (root=X). I suppose there is a trick with the pop keyword.
Does anyone have experience with this out there?

Best,

Peter