[DFTB-Plus-User] Halogen bonding correction on DFTB+

Francisco Adasme francisco.adasme at gmail.com
Wed Sep 6 16:42:18 CEST 2017

Dear DFTB+ members,

I'm interested in optimizing some halogen-bonded dimers using DFTB3 as
parameterized in [J. Chem. Theory Comput., 2015, 11 (1), pp 332–342
<http://pubs.acs.org/doi/abs/10.1021/ct5009137>]. In the article, the
authors stated that the X correction was implemented in a modified version
of DFTB+, but there is no such version available in the webpage nor a
mention about it in the manual. So I'm wondering where I can find the
X-corrected code or if there is an undocumented option to enable it in the
current code.

Best regards,
Francisco Adasme Carreño
Bioinformatics Engineer, PhD
Center for Bioinformatics and Molecular Simulations, CBSM
Universidad de Talca
Av. Lircay S/N, Talca, Chile
T: (+56) 71 2 201 798
E: francisco.adasme at gmail.com or fadasmec at utalca.cl
URL: http://about.me/franciscoadasme,
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