From owner-chemistry@ccl.net Wed Jun 13 08:42:01 2007
From: "Wolfgang Quapp quapp-*-rz.uni-leipzig.de" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL:G: Wilson B matrix in Gaussian
Message-Id: <-34471-070613040238-11021-7eLbUZAueechymmo1cTGpA#,#server.ccl.net>
X-Original-From: "Wolfgang   Quapp" <quapp]|[rz.uni-leipzig.de>
Date: Wed, 13 Jun 2007 04:02:35 -0400


Sent to CCL by: "Wolfgang   Quapp" [quapp]*[rz.uni-leipzig.de]

Dear ALL,

I try to include Gaussian03 into a calculation of a
reaction path. I have to use z-matrix coordinates
(non redundant) of a given structure for the input.
I need in the output file:
 energy, gradient, Hessian, and
 (non-massweighted) metric-matrix G, or the
 Wilson B-matrix in the given internal curvilinear
coordinates being z-matrix-coordinates.

I tested the IOp(1/33=2) or IOp(1/33=3) which gives a
B matrix in "full" redundant coordinates, however,
only 12 lines (?) for every sort of molecule.
However, it does not include in the set of the "full"
redundant coordinates all the pre-given z-matrix
coordinates. Thats why,
it is not possible, that I simple delete some lines of
the "full" G-matrix because at least one internal
coodinate of the given Z-matrix is missing in the
so-called "full"-redundant internals.

Because it is possible to obtain gradient and Hessian
in the given Z-Matrix coordinates,
 using  opt=(Z-Matrix,CALCALL),
it has to be a procedure inside Gaussian which uses
the true B-Matrix. Is there any possibility to get
the desired values being an external user?

With many thanks for your help in advance
Wolfgang Quapp

quapp a rz.uni-leipzig.de