Subject: CCL:Optimization

From: Gurpreet Singh <gurpreetsingh147)at(yahoo.com>
Date: Wed, 11 Jun 2003 07:04:14 -0700 (PDT)

Dear CCLers,
            We are trying to do an optimization of the
x-ray 
Hydrogen positions of alanine (for example) and
compare them to 
Neutron Diffraction data using Gaussian98. However,
the output 
(Input Orientation or Standard Orientation) is not in
the same 
format (ie fractional or cartesian coordinates) as
that of the 
x-ray/neutron diffraction data.

            In the calculation, some of the larger
atoms (ie 
Carbon and Nitrogen ) are frozen (ie not to be
optimized) and we 
do not want those coordinates to change. They are
supposed to 
remain invariant.

            Is there any way to get the Gaussian
output in 
fractional/cartesian coordinates so as to compare with
the input 
file?

Thank YOu

Gurpreet Singh
Project Assistant,
National Chemical Laboratory,
Pune,
India