[DFTB-Plus-User] DFTB xTB-GFN2

[James A Charles]

Thank you very much for the prompt response Sebastian. Your results look correct.
Please find attached a zip file with a monomer and dimer example. '
In your test, did you relax each of the structures?

Thanks,
James


________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Sebastian Ehlert <ehlert at thch.uni-bonn.de>
Sent: Friday, July 16, 2021 10:47 AM
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] DFTB xTB-GFN2

Hi James,

this doesn't sound right. I just gave it a try taking the water dimer
from the WATER27 benchmark set, but couldn't really reproduce this
behaviour with any of my GFN2-xTB implementations:

implementation     | E(dimer)/H     | E(monomer)/H  | ΔE / kcal/mol
------------------ | -------------- | ------------- | -------------
GFN2-xTB in xtb    | -10.1487623509 | -5.0704513546 | +4.93
GFN2-xTB in tblite | -10.1487624308 | -5.0704513658 | +4.93
GFN2-xTB in DTFB+  | -10.1487623437 | -5.0704513509 | +4.93

Could you share an input which is able to reproduce this spurious
behaviour?

All the best,
Sebastian


On Fri, 2021-07-16 at 14:32 +0000, James A Charles wrote:
> Hi,
>
> I recently saw that you were adding the GFN2 tight binding model to
> DFTB+ and was quite excited to try it. I did some basic tests with
> water dimers and trimers and got strange results. Perhaps there is a
> bug?
>
> Here is for the dimer but similar for the trimer, GFN2 gives a
> negative, unphysical, binding energy :
>
> model
> Calc. binding energy [kcal/mol]
> Ref. binding energy* [kcal/mol]
> Relative diff. %
> mio
> 4.99247
> 4.99
> 0.05
> 3ob3-1
> 4.59272
> 4.99
> -7.96
> GFN1
> 4.80922
> 4.99
> -3.62
> GFN2
> -53.46331
> 4.99
> -1171
>
> *J. Phys. Chem. B 2005, 109, 33, 15677–15683
>
>
> Is there anything I'm missing?
>
> James Charles, PhD
> Senior Research Associate
> School of Electrical and Computer Engineering
> Purdue University
> 465 Northwestern Ave,
> West Lafayette, IN 47907
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