CCL:G: CIS Excited State Orbitals and occupancy in Gaussian

From: "Peter D Jarowski" <p.d.jarowski]|[surrey.ac.uk>
Subject: CCL:G: CIS Excited State Orbitals and occupancy in Gaussian
Date: Wed, 2 Oct 2013 19:34:17 -0400

 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