From chemistry-request.,at,.ccl.net Wed Jun 15 07:31:34 2005
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From: "Derosa-Latech" <pderosa ^^^ latech.edu>
To: <chemistry ^^^ ccl.net>
References: <20050615015121.94696.qmail ^^^ web15104.mail.cnb.yahoo.com>
Subject: Re: CCL:How to print overlap matrix in gaussian 03
Date: Wed, 15 Jun 2005 06:30:48 -0500
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Add the following line to your com file:
"%rwf=rwf_file_name.rwf"  (rwf_file_name is any name you want to give to 
this file)
That will force gaussian to save the rwf file

The utility to get the matrix is "rwfdump".  I haven't done this for a while 
but I believe the syntax is:

rwfdump rwf_file_name.rwf yourfile 514r

"yourfile" is the file where the matrix will be stored and 514 is record 
number for the overlap matrix (r is format instruction).  It'll save it as a 
(I believe)lower triangular matrix.  It is formatted in 5 columns so the way 
you read it is, (from left to right and from top to bottom

(1,1) (2,1) (2,2) (3,1) (3,2)
(3,3) (4,1) (4,2) (4,3) (4,4)
...

Check the programmer's reference manual (chapter 3) for the list of other 
matrices you can get from the rwf.

PD
----- Original Message ----- 
From: "renyanliang" <yanliangren_2002 ^^^ yahoo.com.cn>
To: <chemistry ^^^ ccl.net>
Sent: Tuesday, June 14, 2005 8:51 PM
Subject: CCL:How to print overlap matrix in gaussian 03


> Dear All:
>    Now, I want to check the overlap integral matrix
> (S) in the output file of the gaussian 03 program, who
> can give me some advice to make gaussian 03 print this
> matrix. or which program can print it.
>   Best Wish!
>
>
>
>
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