From owner-chemistry@ccl.net Sun Nov 29 12:28:01 2015
From: "Georgi Stoychev stoychev.georgi.l _ gmail.com" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL:G: Visualize high level MOs from G09 ONIOM calculation
Message-Id: <-51906-151129045845-14326-aN0TkxQr6E1QwmMmFTEXFA=server.ccl.net>
X-Original-From: "Georgi  Stoychev" <stoychev.georgi.l*|*gmail.com>
Date: Sun, 29 Nov 2015 04:58:43 -0500


Sent to CCL by: "Georgi  Stoychev" [stoychev.georgi.l- -gmail.com]
Dear all,

I am running Gaussian 09 calculations on a host-guest system using an ONIOM/PCM scheme.

I can get an electronic spectrum of the guest at the complex geometry and solvation using a route section that includes something like:

# ONIOM(hl_method/hl_basis TD : ll_method/ll_basis) SCRF

I then want to visualize the molecular orbitals of the guest, which are involved in the electron excitations. How can I do this?

The orbitals, included in the formatted checkpoint file are the ones for the low level calculation on the real system. Obviously, the binary checkpoint file should contain all the orbitals, but the formchk utility does not extract them.

Thank you!

Georgi Stoychev