CCL:G: transition density file generation

[Xing Yin <xiy726%x%gmail.com>]

 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