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Add more D3(BJ) parametrizations #103

Merged
merged 25 commits into from
Sep 28, 2024
Merged

Add more D3(BJ) parametrizations #103

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27446d1
Add DSD-PBEP86-D3BJ from 10.1039/c1cp22592h
foxtran Sep 24, 2024
79ba413
Add dRPA75-D3(BJ) and SCS-dRPA75-D3(BJ) from MRCC source code
foxtran Sep 24, 2024
a5ac4fd
Add DSD-S**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
4b9ce1b
Add DSD-B**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
badd2f7
Add new DSD-PBE**-D3(BJ) from 10.1002/jcc.23391; resort previously added
foxtran Sep 24, 2024
4390cca
Add new DSD-PBEh**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
8b0dcb6
Add new DSD-mPW**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
96c968e
Add new DSD-HSE**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
80eef40
Add new DSD-TPSS**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
b78cd41
Add new DSD-O/X**-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
ee1e560
Add new DSD-[B98/BMK/tHCTH/HCTH407]-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
d0b3708
Add all DOD-DFT-D3(BJ) from 10.1002/jcc.23391
foxtran Sep 24, 2024
f8b1fd0
Put dsd functionals in order
foxtran Sep 24, 2024
4939be1
Merge branch 'main' into feature/d3bj_for_mrcc
foxtran Sep 25, 2024
6a20a76
Add citations to parameter file
awvwgk Sep 28, 2024
950ace5
Add further references
awvwgk Sep 28, 2024
78072e1
Fix formatting
awvwgk Sep 28, 2024
a50edac
Update DSDBLYP name
awvwgk Sep 28, 2024
c7667b8
Change functional names
awvwgk Sep 28, 2024
ff083a5
Fix param.f90
awvwgk Sep 28, 2024
7be92e7
Update test_param.f90
awvwgk Sep 28, 2024
29128f2
Remove MRCC specific parameters without reference
awvwgk Sep 28, 2024
6bed149
Fix parameter file
awvwgk Sep 28, 2024
782ba4f
Fix parameters again
awvwgk Sep 28, 2024
b60a7cb
Cleanup journal name
awvwgk Sep 28, 2024
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