From owner-chemistry@ccl.net Thu Apr 23 12:33:01 2009
From: "Rajagopalan S. r.subramanian ~~ ipc.uni-stuttgart.de" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL:G: gausian 03 software
Message-Id: <-39145-090423123119-4922-mRUrwddZPKD1zs/G7shebA###server.ccl.net>
X-Original-From: "Rajagopalan S." <r.subramanian:-:ipc.uni-stuttgart.de>
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Date: Thu, 23 Apr 2009 18:31:04 +0200
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Sent to CCL by: "Rajagopalan S." [r.subramanian]*[ipc.uni-stuttgart.de]
Hi,
use the keyword 'iop(7/33=1)' before 'freq'.
it will print the following (everything in order)
1. Hessian after L701 (1+2+3+...+3N),
2.cart. force constants i.e., Hessain after L703 (1+2+3+...+3N),
3. force constants in cart. coordinates (1+2+3+...+3N),
4. internal force constants (1+2+3+...+(3N-6)),
5. force constants in internal coordinates (1+2+3+...+(3N-6)).

PS: if you need only 2 just save the checkpointfile without using 
iop(7/33=1). 2 will be save in chk file.




Moreau Yohann yohann.moreau=-=lcp.u-psud.fr wrote:
> Sent to CCL by: Moreau Yohann [yohann.moreau],[lcp.u-psud.fr]
> Hi, 
>
> A solution is to add iop(x/33=n) to your keywords.
>  
> where x is the number of the overlay and n refers to the level of verbosity.
> As far as I remember, S is computed in overlay 3, hence, with x=3 and n=3, you 
> should get the S matrix in lower triangular form expressed in the basis of 
> atomic orbitals (as far as I remember).
> For the F matrix, things may happen in overlay 5 (SCF calculations are made in 
> link 502).
> Anyway a quick look at 
> http://gaussian.com/iops.htm
> should provide you more detailed information about this IOP number.
>
> Please notice the output can dramatically increase.
> Hope this helps,
>
> Regards, 
>
> Yohann
>
>
>
>
> Le jeudi 23 avril 2009 14:12:07 senthil kumar l 
> lsenthil_kumar++rediffmail.com, vous avez écrit :
>   
>> Sent to CCL by: "senthil kumar l" [lsenthil_kumar**rediffmail.com]
>> hello everone
>>
>> I would like to know how to get S and F matrix from Gaussian03 calculations
>> (i donot have source code) to analyse charge transfer.Has any one tried it
>> please let me know.
>>
>> bye-- 
>>     
> Yohann Moreau
> Laboratoire de Chimie Physique
> Université de Paris-Sud
> Bâtiment 349
> 91405 Orsay cedex
> France
>
> Tel : +33 (0) 1 69 15 73 98
> Fax :+33 (0) 1 69 15 61 88
>
>
>
> -=his is automatically added to each message by the mailing script =->
>
>