From owner-chemistry@ccl.net Sun May 31 17:20:00 2015
From: "Xing Yin xiy726_-_gmail.com" <owner-chemistry||server.ccl.net>
To: CCL
Subject: CCL:G: transition density file generation
Message-Id: <-51414-150531145520-27619-QO7nW/TN2E2pZaIukKysoQ||server.ccl.net>
X-Original-From: Xing Yin <xiy726%x%gmail.com>
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Date: Sun, 31 May 2015 14:55:07 -0400
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Sent to CCL by: Xing Yin [xiy726[-]gmail.com]
Hi Abbey,

I was doing some related research. Just curious how did you make 
Gaussian generate the transition density files? The "cubegen" in G09 
won't work with any density=transition keywords,

If I simply use the "cube" keyword in g09, what I obtained is nothing 
but total SCF density. The output of density=scf and 
density=transition=1 is exactly the same.

Thanks!

On 5/30/2015 8:54 AM, Abbey Meprathu Philip abbeyphilip88 . gmail.com wrote:
> Sent to CCL by: "Abbey Meprathu Philip" [abbeyphilip88[-]gmail.com]
> Dear CCL members,
>    I am trying to calculate the transition density of a molecule. Using
> Gaussian I am trying to generate the .cube file which could be used for
> further calculation. I have input the co-ordinates of the molecule from the
> crystal structure of the molecule and am using the following command to
> generate the .cube file.
>
> %chk=NI-absorption_cube.chk
> %mem=1GB
> # td=(singlets,nstates=12) b3lyp/6-311++g(2d,2p) scrf=
> (solvent=acetonitrile,pcm) geom=connectivity
> scf=(convergence=6,maxcycle=512)
>
>   As I am new to this type of calculation I am not much aware of the
> commands to use. I want to calculate the transition density from the solid-
> state crystal co-ordinates and don't want to use the solvent model. So what
> command should I be using in order to calculate the transition density in
> the solid state? Should I leave the scrf= (solvent= ) blank?
>
> Thank and regards,
> Abbey>
>

-- 
Best Wishes,
Xing