[DFTB-Plus-User] recommended setup for fullerenols in water ?

Markus Kaukonen markus.kaukonen at iki.fi
Fri Oct 14 12:24:43 CEST 2016

Dear All,

What setup would you recommend for simulations in water for fullerenols
(fullerenes with OH groups)
and including the possibility of H2 formation. Found two articles which
seemed relevant (listed below)
and came to following setup:
use 3ob parametrisation with H-H correction from 3ob:hhmod-1-1
<http://www.dftb.org/parameters/download/3obhhmod/3obhhmod-1-1/> from

In dftb input set:
QUESTION 0: spot the errors/ something missing
----------- dftb_in.hsd ------------------
Hamiltonian = DFTB{
   scc = Yes
   ThirdOrderFull = Yes
   DampXH = Yes
   DampXHExponent = 4.0
   HubbardDerivs = {
      C = -0.1492
      H = -0.1857
      O = -0.1575
   SpinConstants = {
      C = {   -0.031 -0.025 -0.025 -0.023}
      H = {   -0.072}
      O = {   -0.035 -0.030 -0.030 -0.028}
----------- dftb_in.hsd ------------------

Open questions:
It seems (the lower reference below) that for this system it would be
better use 3obw parametrization
QUESTION 1: is it availble? (could not find it in dftb.org or by google)

QUESTION 2: should one include dispersion? (this system is (aq) )

Terveisin, Markus

  title={Parametrization and benchmark of DFTB3 for organic molecules},
  author={Gaus, Michael and Goez, Albrecht and Elstner, Marcus},
  journal={Journal of chemical theory and computation},
  publisher={ACS Publications}
  title={Molecular simulation of water and hydration effects in different
environments: Challenges and developments for DFTB based models},
  author={Goyal, Puja and Qian, Hu-Jun and Irle, Stephan and Lu, Xiya and
Roston, Daniel and Mori, Toshifumi and Elstner, Marcus and Cui, Qiang},
  journal={The Journal of Physical Chemistry B},
  publisher={ACS Publications}

--Markus.Kaukonen at iki.fi
--office: www.helsinki.fi/kemia/svenskakemen/index_eng.html
--home: Viinirinne 3 F 12, 02630 Espoo, FIN
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