Dear Turbomole experts:
I am trying to use a relatively new functional LH20t, for which the D4 correction was parametrized (10.1021/acs.jctc.0c00498). This functional is available in Turbomole 7.5.1, but it appears that the dispersion parameters are not available:
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density functional
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Lh20t local hybrid functional
(...)
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| ===================== |
| D F T - D 4 |
| ===================== |
| S. Grimme |
| Mulliken Center for Theoretical Chemistry |
| University of Bonn |
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========================
internal module stack:
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ridft
allone
dftd4
========================
DFA lh20t unknown
ridft ended abnormally
The parameters of the D4 model (s8, a1, a2) for this functional are known and they are given in the original paper.
I wonder, is there a way I can manually supply the values for the D4 parameters? (of course without recompiling Turbomole).
Thank you in advance.
Regards,
Mariusz