Subject: Re: CCL:Calculate N2 with different basis sets

From: Kadir Diri <kadir_at_visual1.chem.pitt.edu>
Date: Wed, 07 Apr 2004 22:24:35 -0400

Hi! You didn`t tell absolutely anything about the error you get, the 
method you use and the type of the calculation. Gaussian shouldn`t have 
any problems with such simple cases. It is a good idea to mention all of 
the above plus the operating system when asking about problems with 
software.
About the input, there should be nothing tricky, since this is a fairly 
simple molecule and all "defaults" will work. One of the simplest inputs 
you can give is below.
Regards,
kadir

%mem=?mb              //put available memory//
#P mp2/6-31g* opt test
...............blank line
title card
...............blank line
0 1
 N
 N                  1              d
...............blank line
   d             1.0
..................blank line

Yubo Fan wrote:

> Hi,
>  
> I tried to use different basis sets to calculate N2 molecule but 
> failed. How can I set the Gaussian 03 input file to run this type of 
> homoatomic molecules? Thanks.
>  
> Sincerely,
>  
> Yubo