CCL:G: How to Perform Natural Transition Orbital (NTO) Analysis in G09
- From: "G VEL MURUGAN"
<murugan4chemistry!A!gmail.com>
- Subject: CCL:G: How to Perform Natural Transition Orbital (NTO)
Analysis in G09
- 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