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Add more D3(BJ) parametrizations #103
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## 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
Branches 1518 987 -531
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- Hits 1803 1324 -479
+ Misses 1207 877 -330
+ Partials 697 341 -356 ☔ View full report in Codecov by Sentry. |
# 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.
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Thanks a lot for your contribution
I pushed some changes to add references for most parameters, but removed the MRCC specific parameters without reference for now. I would like to discuss those separately.
I will go ahead and merge this PR.
Closes #92
Closes #94
DSD-PBEP86-D3(BJ) from 10.1039/c1cp22592h has name
dsdpbep86_2011
DSD-BLYP-D3(BJ) from 10.1002/jcc.23391 has name
dsdblyp_2013
since it has another set of parameters already.dRPA75-D3(BJ) from MRCC has namedrpa75_mrcc
SCS-dRPA75-D3(BJ) from MRCC has name
scsdrpa75_mrcc