Subject: Re: CCL:How to print overlap matrix in gaussian 03

From: "car.cardenas" <car.cardenas ## uandresbello.edu>
Date: Wed, 15 Jun 2005 12:47:04 -0200

Hi Dear ...
The overlap matrix in terms of the atomic orbital basis fuctions can be print 
in the output file using the IOP=3/33 (overlay 3 variable 33). De default is 
No Print. The next keyword in the Route secction print the overlap matrix

iop(3/33=4) pop=full

Warning: Do not forget it the pop=full keyword.

The output look as(h20 with the sto-3g basis):
      DENSITY MATRIX.
                           1         2         3         4         5
   1 1   O  1S          2.10786
   2        2S         -0.45534   2.00654
   3        2PX         0.00000   0.00000   2.00000
   4        2PY         0.00000   0.00000   0.00000   0.75066
   5        2PZ        -0.10813   0.60592   0.00000   0.00000   1.17327
   6 2   H  1S         -0.02248  -0.05498   0.00000   0.55045  -0.48420
   7 3   H  1S         -0.02248  -0.05498   0.00000  -0.55045  -0.48420
                           6         7
   6 2   H  1S          0.62617
   7 3   H  1S         -0.18112   0.62617

Best Regards, 

Carlos

Carlos Cardenas
Doctorado en Fmsico Qummica Molecular
Universidad Andris Bello.
Santiago, Chile
Tel (56+2) 6714518

---------- Original Message -----------
From: renyanliang <yanliangren_2002 ## yahoo.com.cn>
To: chemistry ## ccl.net
Sent: Wed, 15 Jun 2005 09:51:21 +0800 (CST)
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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------- End of Original Message -------