CCL: W:How to calculate the BSSE Correction
- From: raquel crespin <rache97]~[yahoo.com>
- Subject: CCL: W:How to calculate the BSSE Correction
- Date: Thu, 13 Oct 2005 07:01:38 -0700 (PDT)
Sent to CCL by: raquel crespin [rache97##yahoo.com]
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)).
O 1 oo 2
O 2 oo 1 60
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
--- "Faisal Rahman s101alif ~~ mail.chem.itb.ac.id"
> Sent to CCL by: "Faisal Rahman" [s101alif ~
> 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
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