From owner-chemistry@ccl.net Sat May 30 10:32:00 2015
From: "Abbey Meprathu Philip abbeyphilip88 . gmail.com" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL:G: transition density file generation
Message-Id: <-51407-150530085445-25994-4PzlZAuaHsQwQECSAKDaxA#,#server.ccl.net>
X-Original-From: "Abbey Meprathu Philip" <abbeyphilip88!^!gmail.com>
Date: Sat, 30 May 2015 08:54:44 -0400


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