CCL: W:How to calculate the BSSE Correction

 Sent to CCL by: Tanja van Mourik [t.vanmourik++ucl.ac.uk]
 Hi Faisal,
 With Gaussian 03 one can actually simply use the "Counterpoise"
 keyword (Massage was used in older versions of Gaussian), see
 http://www.gaussian.com/g_ur/k_counterpoise.htm
 This also allows one to do counterpoise-corrected geometry
 optimisations.
 It's really easy to use; you basically just have to specify the
 different fragments, see the Gaussian manual.
 Hope that helps,
 Tanja
 --
   =================================================================
    Tanja van Mourik
    Royal Society University Research Fellow
    Chemistry Department
    University College London  phone:  +44 (0)20-7679-4663
    20 Gordon Street          e-mail: work: T.vanMourik%a%ucl.ac.uk
    London WC1H 0AJ, UK               home: tanja%a%van-mourik.me.uk
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   =================================================================
 > I am afraid you misunderstood the paper. You should calculate every
 > molecule in the basis
 > of the whole complex. That means, that for doing the monomer
 > calculculation you start
 > with the dimer calculation. You make sure that the atoms of the other
 > molecule are still there
 > (in the geometry of the dimer) but with zero charge; this is called a
 > ghost. Of course the number of
 > electrons has to be the number of electrons in the monomer you are
 > calculating. I think
 > the massage keyword in GAUSSIAN can be used to do this, but I do not
 > use the program.
 > Joop
 > On Oct 13, 2005, at 5:36, Faisal Rahman s101alif ~~ mail.chem.itb.ac.id
 > 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> To recover
 the email address of the author of the message, please
 > > change>
 > > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-
 > > +-+
 > >
 > >
 > >
 > =========================================
 > Joop van Lenthe
 > Theoretical Chemistry Group
 > Debye Institute,  Utrecht University
 > Padualaan 8 3584 CH Utrecht
 > -31-30-2532733
 > joop!=!chem.uu.nl
 > =========================================
 >
 >
 > --Apple-Mail-29-560874604
 > Content-Transfer-Encoding: 7bit
 > Content-Type: text/enriched;
 > 	charset=US-ASCII
 >
 > Hi
 >
 > I am afraid you misunderstood the paper. You should calculate every
 > molecule in the basis
 >
 > of the whole complex. That means, that for doing the monomer
 > calculculation you start
 >
 > with the dimer calculation. You make sure that the atoms of the other
 > molecule are still there
 >
 > (in the geometry of the dimer) but with zero charge; this is called a
 > ghost. Of course the number of
 >
 > electrons has to be the number of electrons in the monomer you are
 > calculating. I think
 >
 > the massage keyword in GAUSSIAN can be used to do this, but I do not
 > use the program.
 >
 > Joop
 >
 > On Oct 13, 2005, at 5:36, Faisal Rahman s101alif ~~
 > mail.chem.itb.ac.id wrote:
 >
 >
 > <excerpt>
 >
 > 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 Technologyhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt</excerpt><smaller>;=========================================
 >
 > Joop van Lenthe
 >
 > Theoretical Chemistry Group
 >
 > Debye Institute,  Utrecht University
 >
 > Padualaan 8 3584 CH Utrecht
 >
 > -31-30-2532733
 >
 > joop!=!chem.uu.nl
 >
 > =========================================
 >
 > </smaller>
 >
 >
 > --Apple-Mail-29-560874604-->
 >
 >
 >