[DFTB-Plus-User] About DFTB Parametrization

[Zhu, Junmian]

Dear DFTB+ Community,

While running DFTB simulation for predict the geometry for molecular interaction with gold, I encountered a problem with respect to the modifying the DFTB parameter.

In Oliveria and Spilegelman et al’s 2016 JPCA paper, they generated a new parameter set, which was referred to as DFTB^chi in their paper, by “shifting the p orbital energy [from -0.0279 Ha by Filey et al] to a value of -0.00001 Ha” in the  ‘auorg’ parameter set. So may I request to know how to modify the SK file to generate the DFTB~chi parameter set for use in DFTB+?

Currently I modified the Au-Au.skf file in the ‘auorg’ parameter set, and change the p orbital energy to 0.00001 Ha on the second line. Is there anything else also needs to be changed? Or is it necessary to regenerate the entire integral table?


Original Head Au-Au.skf file:
0.020000 919
-2.531805351853E-01  -2.785941987392E-02  -2.107700668744E-01   0.000000000000E+00   3.610611525251E-01  2.556040155551E-01   2.556040155551E-01   1.000000000000E+01   0.000000000000E+00   1.000000000000E+00
…

Modified:
0.020000 919
-2.531805351853E-01  -1.0E-05  -2.107700668744E-01   0.000000000000E+00   3.610611525251E-01  2.556040155551E-01   2.556040155551E-01   1.000000000000E+01   0.000000000000E+00   1.000000000000E+00
…

        Literature Reference:
                Oliveria, et al. Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk, J. Phys. Chem. A., 2016, 120, 8469-8483.

Thank you very much,

Junmian Zhu
College of Chemistry
University of California, Berkeley
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