Actinides (#24)

Extension of the D4 dispersion model to Fr, Ra and all actinides.
dftd4 · Dec 10, 2023 · 9b7c359 · 9b7c359
1 parent dbf8bf9
commit 9b7c359
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Showing 9 changed files with 4,047 additions and 185 deletions.
diff --git a/src/tad_dftd4/charges.py b/src/tad_dftd4/charges.py
@@ -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],
     ]
 )
 
@@ -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],
     ]
 )
 
@@ -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],
     ]
 )
 
@@ -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],
     ]
 )
 

diff --git a/src/tad_dftd4/data/en.py b/src/tad_dftd4/data/en.py
@@ -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
 ])

diff --git a/src/tad_dftd4/data/hardness.py b/src/tad_dftd4/data/hardness.py
@@ -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,