Add more D3(BJ) parametrizations #103
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## main #103 +/- ##
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+ Coverage 48.63% 52.08% +3.44%
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Files 34 24 -10
Lines 3707 2542 -1165
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foxtran
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awvwgk
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Sep 25, 2024
awvwgk
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Sep 28, 2024
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| # dRPA75-D3(BJ) from MRCC source code | ||
| [parameter.drpa75_mrcc] | ||
| d3.bj = {s6=0.375, a1=0.0, s8=0.0, a2=4.505} | ||
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| # SCS-dRPA75-D3(BJ) from MRCC source code | ||
| [parameter.scsdrpa75_mrcc] | ||
| d3.bj = {s6=0.375, a1=0.0, s8=0.0, a2=4.505} |
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I updated all parameters in this file with references, going forward any parameter addition will require proper attribution. If this cannot be provided, parameters will not be accepted in DFT-D3.
awvwgk
approved these changes
Sep 28, 2024
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Closes #92
Closes #94
DSD-PBEP86-D3(BJ) from 10.1039/c1cp22592h has name
dsdpbep86_2011DSD-BLYP-D3(BJ) from 10.1002/jcc.23391 has name
dsdblyp_2013since it has another set of parameters already.dRPA75-D3(BJ) from MRCC has namedrpa75_mrccSCS-dRPA75-D3(BJ) from MRCC has name
scsdrpa75_mrcc