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Support for D3(CSO) damping function #5

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awvwgk opened this issue Nov 18, 2021 · 0 comments
Open

Support for D3(CSO) damping function #5

awvwgk opened this issue Nov 18, 2021 · 0 comments
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enhancement New feature or request parameters Damping parameters for functionals

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@awvwgk
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awvwgk commented Nov 18, 2021

Add support for the CSO damping scheme proposed in https://pubs.acs.org/doi/10.1021/acs.jctc.5b00400.

Four parameter form

$$E_\text{disp} = - \sum_\text{AB}\left(s_6 + \frac{a_1}{1+\exp[R_\text{AB} - a_2 R_0^\text{AB}]}\right)\times \frac{C_6}{R^6_\text{AB} + (a_3 R_0^\text{AB} + a_4)^6}$$

One parameter form

$$E_\text{disp} = - \sum_\text{AB}\left(s_6 + \frac{a_1}{1+\exp[R_\text{AB} - 2.5 R_0^\text{AB}]}\right)\times \frac{C_6}{R^6_\text{AB} + (2.5^2)^6}$$

Published parameters

functional s6 a1
BLYP 1.0 1.28
BP86 1.0 1.01
PBE 1.0 0.24
TPSS 1.0 0.72
B3LYP 1.0 0.86
PBE0 1.0 0.20
PW6B95 1.0 -0.15
B2PLYP 0.73 0.24

Potential issues:

  • only eight functionals are parametrized with this scheme
  • unclear how D3(CSO)-ATM would work
@awvwgk awvwgk added enhancement New feature or request parameters Damping parameters for functionals labels Nov 18, 2021
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Labels
enhancement New feature or request parameters Damping parameters for functionals
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