From owner-chemistry ^at^ ccl.net Thu Nov  1 14:39:00 2012
From: "G VEL MURUGAN murugan4chemistry|*|gmail.com" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL:G: How to Perform Natural Transition Orbital (NTO) Analysis in G09
Message-Id: <-47822-121101141303-30371-bi6kzTj9cLRdb47oYRBG3w-x-server.ccl.net>
X-Original-From: "G VEL MURUGAN" <murugan4chemistry!A!gmail.com>
Date: Thu, 1 Nov 2012 14:13:02 -0400


Sent to CCL by: "G VEL MURUGAN" [murugan4chemistry+/-gmail.com]
Dear All,

       I try to perform Natural Transition Orbital (NTO) analysis with Gaussian09 according to G09 manual, but always failed.

Here is my route section input:

# opt td=(root=1,nstates=6) b3lyp/6-31g(d) density=transition=1 pop(NTO, saveNTO)

Is my input is correct? Can anyone kindly tell me how to get NTOs with G09? how to analyze the output? If it is possible, can you please send me a input & output sample. Thanks in advance,

With Best Regards,

Velmurugan G