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Actinides #24

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merged 23 commits into from
Dec 10, 2023
Merged

Actinides #24

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25483c4
added pauling electronegativity for actinides, Fr, Ra
FreeSoulIG Sep 18, 2023
414b155
Added chemical hardness values for elements [95-103] in gam array in …
FreeSoulIG Sep 20, 2023
a4c78de
modified params.py by adding all CNs for Fr, Ra and Actinide referenc…
FreeSoulIG Sep 21, 2023
8df26cd
Modified params.py by adding refascale values for Fr, Ra and all acti…
FreeSoulIG Sep 21, 2023
d4ca08a
Modified params.py by adding values for all reference systems of Fr, …
FreeSoulIG Sep 21, 2023
f17a41d
Modified params.py by adding the values for all reference systems of …
FreeSoulIG Sep 21, 2023
7900fd1
debugged comas in params.py
FreeSoulIG Sep 21, 2023
7dd517e
debugged the CN values for all reference systems of Fr, Ra, actinides…
FreeSoulIG Sep 21, 2023
acde629
Modified params.py by adding all isotropic dynamic polarizabilities f…
FreeSoulIG Sep 22, 2023
536e7b1
Modified params.py by adding refc values for all reference systems of…
FreeSoulIG Sep 22, 2023
d87f7a1
added fitted parameters chi for all actinides + Fr, Ra
FreeSoulIG Nov 20, 2023
e64301c
fitted eta parameters for all actinides + Fr, Ra are added
FreeSoulIG Nov 20, 2023
ea56183
fitted kcn parameters for all actinides + Fr, Ra have been added
FreeSoulIG Nov 20, 2023
83d9984
fitted rad parameters for all actinides + Fr, Ra have been added
FreeSoulIG Nov 20, 2023
5b03f9a
fixed comma typo in array of _kcn2019
FreeSoulIG Nov 20, 2023
c39ac8e
added the EEQ cahrges for all central atoms of the reference systems …
FreeSoulIG Nov 25, 2023
05242e2
added the EEQ charges of hydrogens for reference systems of all actin…
FreeSoulIG Nov 25, 2023
04c8656
Merge branch 'dftd4:main' into actinides
FreeSoulIG Nov 25, 2023
ec1a053
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Dec 6, 2023
19623ce
added AmF3 to test molecules
FreeSoulIG Dec 8, 2023
d766e5a
Merge branch 'actinides' of https://github.com/FreeSoulIG/tad-dftd4 i…
FreeSoulIG Dec 8, 2023
289bbec
Added tests for full, atn and 2-body dispersion energy for AmF3
FreeSoulIG Dec 8, 2023
8b1aa43
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Dec 8, 2023
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20 changes: 16 additions & 4 deletions src/tad_dftd4/charges.py
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Original file line number Diff line number Diff line change
Expand Up @@ -143,7 +143,10 @@ def param2019(cls) -> ChargeModel:
*[+0.56999999, +0.87936784, +1.02761808, +0.93297476, +1.10172128],
*[+0.97350071, +1.16695666, +1.23997927, +1.18464453, +1.14191734],
*[+1.12334192, +1.01485321, +1.12950808, +1.30804834, +1.33689961],
*[+1.27465977],
*[+1.27465977, +1.06598299, +0.68184178, +1.25994649, +0.40030316],
*[+0.29458157, +0.75460678, +0.42330605, +0.53613714, +0.58870880],
*[+0.50349105, +0.02647510, +0.45350118, +0.63133032, +0.45995218],
*[+1.01557723, +1.17163176, +0.23501195],
]
)

Expand All @@ -167,7 +170,10 @@ def param2019(cls) -> ChargeModel:
*[+0.11000000, -0.02786741, +0.01057858, -0.03892226, -0.04574364],
*[-0.03874080, -0.03782372, -0.07046855, +0.09546597, +0.21953269],
*[+0.02522348, +0.15263050, +0.08042611, +0.01878626, +0.08715453],
*[+0.10500484],
*[+0.10500484, +0.10034731, +0.15801991, -0.00995585, +0.13654805],
*[+0.15968516, +0.12442023, +0.13340491, +0.11523968, +0.12165907],
*[+0.08181387, +0.65060023, +0.18634958, +0.16685501, +0.15080023],
*[+0.10094112, +0.10503808, +0.68963544],
]
)

Expand All @@ -191,7 +197,10 @@ def param2019(cls) -> ChargeModel:
*[-0.11000000, -0.03585873, -0.03132400, -0.05902379, -0.02827592],
*[-0.07606260, -0.02123839, +0.03814822, +0.02146834, +0.01580538],
*[-0.00894298, -0.05864876, -0.01817842, +0.07721851, +0.07936083],
*[+0.05849285],
*[+0.05849285, +0.00013506, -0.00020631, +0.00328823, +0.00419390],
*[+0.00429264, +0.00193300, +0.00478177, +0.00264040, +0.00418168],
*[+0.00399258, -0.00293781, -0.00195990, +0.00148017, -0.00011254],
*[+0.00023249, -0.00006144, -0.02459107],
]
)

Expand All @@ -215,7 +224,10 @@ def param2019(cls) -> ChargeModel:
*[+1.63999999, +1.47055223, +1.81127084, +1.40189963, +1.54015481],
*[+1.33721475, +1.57165422, +1.04815857, +1.78342098, +2.79106396],
*[+1.78160840, +2.47588882, +2.37670734, +1.76613217, +2.66172302],
*[+2.82773085],
*[+2.82773085, +1.04059593, +0.60550051, +1.93854984, +0.50189075],
*[+0.58180664, +0.73094166, +0.49548126, +0.67685715, +0.59573917],
*[+0.35345732, +0.29902232, +0.49626064, +0.55816329, +0.49019371],
*[+1.05120718, +0.95651052, +0.35885251],
]
)

Expand Down
9 changes: 5 additions & 4 deletions src/tad_dftd4/data/en.py
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Original file line number Diff line number Diff line change
Expand Up @@ -46,11 +46,12 @@
1.27,1.30,1.50,2.36,1.90, # Lu-
2.20,2.20,2.28,2.54,2.00, # -Hg
1.62,2.33,2.02,2.00,2.20,2.20, # Tl-Rn
0.79,0.90, # Fr,Ra
1.10,1.30,1.50,1.38,1.36,1.28,1.13, # Ac-Am
1.28,1.30,1.30,1.30,1.30,1.30,1.30, # Cm-No
1.30, # Lr
# only dummies below
1.50,1.50, # Fr,Ra
1.50,1.50,1.50,1.50,1.50,1.50,1.50, # Ac-Am
1.50,1.50,1.50,1.50,1.50,1.50,1.50, # Cm-No
1.50,1.50,1.50,1.50,1.50, # Rf-
1.50,1.50,1.50,1.50, # Rf-
1.50,1.50,1.50,1.50,1.50, # Rf-Cn
1.50,1.50,1.50,1.50,1.50,1.50 # Nh-Og
])
Expand Down
17 changes: 9 additions & 8 deletions src/tad_dftd4/data/hardness.py
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Original file line number Diff line number Diff line change
Expand Up @@ -124,14 +124,15 @@
0.16394294,
0.18551941,
0.22370139,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.25110000,
0.25030000,
0.28840000,
0.31000000,
0.33160000,
0.35320000,
0.36820000,
0.39630000,
0.40140000,
0.00000000,
0.00000000,
0.00000000,
Expand Down
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