From owner-chemistry {*at*} ccl.net Thu Oct 13 12:07:00 2005
From: "raquel crespin rache97.^^.yahoo.com" <owner-chemistry^^server.ccl.net>
To: CCL
Subject: CCL: W:How to calculate the BSSE Correction
Message-Id: <-29592-051013100148-17036-xapZ3yDRNfbhWXKW6Xwaog^^server.ccl.net>
X-Original-From: raquel crespin <rache97]~[yahoo.com>
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Date: Thu, 13 Oct 2005 07:01:38 -0700 (PDT)
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Sent to CCL by: raquel crespin [rache97##yahoo.com]
Faisal,
You can calculate BSSE with gaussian03 using the
counterpoise=n, where n is the number of monomers in
the calculation. For these calculations the energy of
each monomer is evaluated in the basis of the whole
system based in the method of Boys and Bernardi (Mol.
Phys. 19, 553 (1970)).

Example: 

%nprocl=4
%mem=400MB
%chk=t_cp
#b3lyp/cc-pvtz counterpoise=3   
 
t
 
0 1
O 1
O 1 oo 2
O 2 oo 1 60
.0 3
H 1 oh 3 hoo 2 0.0 0 1
H 2 oh 1 hoo 3 0.0 0 2
H 3 oh 2 hoo 1 0.0 0 3
H 1 ho 2 oho 3 d1 0 1
H 2 ho 3 oho 1 d2 0 2
H 3 ho 1 oho 2 d2 0 3
 
  oo          2.7873
  oh          0.9771
  hoo        78.2005
  ho          0.9609
  oho       113.8022
  d1        112.335
  d2       -113.7495
Best regards
Rachel

 
    

--- "Faisal Rahman s101alif ~~ mail.chem.itb.ac.id"
<owner-chemistry(0)ccl.net> wrote:

> 
> Sent to CCL by: "Faisal  Rahman" [s101alif ~
> mail.chem.itb.ac.id]
> Hi everybody ...
> 
> I'am a newbie here ...
> I'am an undergraduate student of Chemistry
> Department of Bandung Institute of Technology. I'am
> doing my Final project, studying hydrogen bond
> between DNA Bases and HCl using DFT,MP2 and HF
> method using 6-31++G** basis set, using gaussian 03.
> I Have a problem with the BSSE correction. I don't
> know how to calculate it.
> For example,  I get confused  to calculate the
> interaction energy that corrected with BSSE of
> complex adenine and HCl.So what should i do ...
> Could anyone tell me ... 
> I ever read an article about BSSE, It tell that the
> correction of interaction energy can be done by
> calculate every singel molecule with the basis of
> other molecule. could anyone give the example of
> input file of gaussian to calculate the HCl energy
> on the basis of adenine or to calculate adenine on
> the basis of HCl?
> Thank's before ...
> I would very approciate it
> 
> 
> Faisal Rahman
> Chemistry Department of Bandung Institute of
> Technology
> 
> 
> 
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