[DFTB-Plus-User] Binding energy

[juan pablo]

Dear Bálint,

has somebody compiled DFTBplus for windows/cygwin? I was going to send
this question to the mailing list, but thought I should check with you
first.

cheers.
 juan pablo

2009/1/6 Bálint Aradi <balint.aradi at bccms.uni-bremen.de>:
> Dear Mark,
>
>> I have been attempting to reproduce some binding energy calculations for
>> water clusters (J.Phys.Chem.A. 111,2007, 10861).
>> I have attached my results and the previously published results in
>> addition to my dftb_pin.hsd file.  The problem is that I am unable to
>> reproduce their binding energies.  Has anyone else attempted these
>> calculations?
>> Any help would be greatly appreciated
>
>  It's unfortunately impossible to reproduce your results as you should
> specify which Slater-Koster set you used for the calculations, and also
> which geometry you used as starting (or obtained as final) geometry for
> the 2H2O case, where the are several possibilites.
>
>  Using the mio-0-1 set, I obtained the same total energy for H2O, as
> you did, but a different one for 2H2O, probably due to the differing
> geomtry. Attached, you find the appropriate input for 2H2O, which I'm
> pretty sure similar to the one the authors of the paper used, as I get
> exactly the same binding energy as them. (This corresponds to the
> geometry of water dimer 1, see the suplementary material of the paper.)
> For the 3H2O I can't tell, as I have no clue, which configuration they used.
>
>
>  Best regards
>
>    Bálint
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/en/~b_aradi
>
>
> Geometry = GenFormat {
>    6  C
>  O  H
>    1 1     -1.43934459     -0.15370440      0.00000000
>    2 1      1.40727283      0.15824426      0.00000000
>    3 2     -0.47595441      0.01312376      0.00000000
>    4 2     -1.87146143      0.71280249      0.00000000
>    5 2      1.70130425     -0.33540865     -0.77909584
>    6 2      1.70130425     -0.33540865      0.77909584
> }
> Driver = ConjugateGradient {
>  MaxForceComponent = 1e-5
> }
>
> Hamiltonian = DFTB {
>  SCC = Yes
>  SCCTolerance = 1.00E-6   # Extremely small!
>  MaxAngularMomentum = {
>    O = "p"
>    H = "s"
>  }
>  SlaterKosterFiles = Type2FileNames {
>    Separator = "-"
>    Suffix  = ".skf"
>  }
> }
>
> ParserOptions = {
>  ParserVersion = 3
> }
>
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>
>



-- 
_______________________
Juan Pablo Senosiain Peláez
casa. +52 55 56357603
cel.    +52 55 13843844