-
Notifications
You must be signed in to change notification settings - Fork 0
/
LnPP2_POTENTIALS
174 lines (160 loc) · 7.65 KB
/
LnPP2_POTENTIALS
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
# Norm-Conserving 4f-in-Core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides (Ln = Ce?Lu)
# Jun-Bo Lu, Xue-Lian Jiang, Han-Shi Hu, and Jun Li
# J. Chem. Theory Comput. 2022, XXXX, XXX, XXX-XXX
# Publication Date:December 13, 2022
# https://doi.org/10.1021/acs.jctc.2c00922
#4f-in-core pseudopotentials for whole lanthanide series (LnPP2):
Ce GTH-PBE-q11
3 6 2 0
0.62652573827772 2 22.43896528617927 -0.88454453375520
3
0.40204035496898 3 -13.84295699173614 25.89297728766125 -13.28774026980494
-55.07481599943416 34.30878620835715
-27.20506663664564
0.46579331194283 2 -10.35884030180917 8.32124824809325
-9.84975568047683
0.49330012751500 2 -6.36987878580623 5.35944660376883
-6.07732015658242
Pr GTH-PBE-q11
3 6 2 0
0.62477788242155 2 19.95280630344541 1.03676955139949
3
0.40482217682673 3 -13.63228275988418 27.37308202052961 -14.96149607634055
-60.84476641012225 38.63049257396916
-31.27475691735830
0.47870705001064 2 -11.27571572741963 9.22324353308517
-11.51197680688614
0.57975645528729 2 -2.79442577444842 0.48162493024662
-0.86017456081217
Nd GTH-PBE-q11
3 6 2 0
0.61933963176926 2 21.14675949419883 0.75125748453823
3
0.40070080864509 3 -15.47798170649456 27.37310446536129 -14.96148437244166
-60.85769659179424 38.63049404602430
-31.31295346808131
0.47334385535042 2 -11.63261295565759 9.22324754902775
-11.56129097525040
0.57484683887194 2 -2.88003387448259 0.48161923732268
-0.85605853162228
Pm GTH-PBE-q11
3 6 2 0
0.61110217793749 2 21.15317639024279 -1.14433021412037
3
0.37788785169424 3 -15.76167283731417 28.80357480302022 -14.87032403006330
-61.36216186771620 38.39500636974166
-30.45978588705161
0.43992050763643 2 -11.58051637760840 9.47262853391491
-11.21460453886178
0.49195808893010 2 -6.22840036778586 5.21810938453100
-5.91679325211247
Sm GTH-PBE-q11
3 6 2 0
0.61003716136005 2 21.22178020814873 -2.00277075087855
3
0.36691828006705 3 -14.45205372849077 27.66153070462091 -14.54620471706703
-59.37216482371677 37.55814024148444
-29.81151454402365
0.42436544863381 2 -10.97428474568506 9.19878255289948
-10.88339050847236
0.47520603457926 2 -5.46399644388633 4.54028518384925
-5.14856312941891
Eu GTH-PBE-q11
3 6 2 0
0.60527847718755 2 20.91820765726742 -2.04486871314886
3
0.36109616828254 3 -15.01914237103951 28.42778150882306 -14.98254535443778
-61.09895664326973 38.68477112283330
-30.70825772796752
0.41926366627098 2 -11.16260907484848 9.20328860654992
-10.90483518272057
0.47216837744027 2 -5.51763265871105 4.48010283428132
-5.08010702018985
Gd GTH-PBE-q11
3 6 2 0
0.60061675230997 2 20.30498544527483 -2.08158737660420
3
0.35621939154886 3 -14.98361782113053 28.46475451409085 -14.90319138663175
-60.99058492719582 38.47987797255789
-30.54687117894343
0.41582960094913 2 -10.91959789194127 8.80598982000496
-10.43475408059690
0.46862315878317 2 -5.42730907827141 4.39694453290303
-4.98544205161389
Tb GTH-PBE-q11
3 6 2 0
0.59752869380929 2 19.98168711066427 -2.21567975806934
3
0.35433550100799 3 -14.96976477176370 27.46191700054662 -13.99455887627985
-58.22188011692677 36.13379603018048
-28.68978609784232
0.41072549792888 2 -10.83800546422252 8.68972744760429
-10.31589219857393
0.46466516989063 2 -5.23646382277503 4.14165582191736
-4.69599078289693
Dy GTH-PBE-q11
3 6 2 0
0.59137953446446 2 19.54042233726920 -2.22027925743785
3
0.34950885769539 3 -14.99239290772565 27.53815666953778 -13.96872543108384
-58.27884973079129 36.06709301028215
-28.63694332917675
0.40791854398351 2 -10.71197965834227 8.45251690455487
-9.99851096453393
0.46146073760015 2 -5.15089773019161 4.04307051039566
-4.58423416183628
Ho GTH-PBE-q11
3 6 2 0
0.58712944022148 2 19.02691691464218 -2.25377226432510
3
0.34513033977831 3 -14.99990244703803 27.57659176270689 -13.90483003994788
-58.22168094361093 35.90212188974625
-28.50421958851199
0.40442532426855 2 -10.54429451747894 8.19765919418451
-9.69721122755461
0.45771975402917 2 -5.07848405818542 3.95455851995044
-4.48326117427818
Er GTH-PBE-q11
3 6 2 0
0.58217681715097 2 18.61896239660888 -2.26139917540566
3
0.33953957279370 3 -15.16132931925296 28.32440411412741 -14.36223631164564
-59.93405073441932 37.08313009940351
-29.44144616253904
0.40189739597470 2 -10.37278603835214 7.88484181249591
-9.32697849785251
0.45456023909924 2 -5.04511297245145 3.90348580120949
-4.42544463925746
Tm GTH-PBE-q11
3 6 2 0
0.57575102857251 2 18.65578181561272 -3.16030920057467
3
0.31951911261295 3 -12.05026757313965 28.66262193176087 -15.83337759824123
-62.75354711369727 40.88159741367433
-32.58276410641186
0.36618379822171 2 -10.69565284970518 9.77376658235216
-11.56644833092150
0.42177688357577 2 -4.07265460259506 3.00553882924085
-3.40916831283766
Yb GTH-PBE-q11
3 6 2 0
0.56992615046703 2 17.21218420574061 -2.98206761055576
3
0.31161804034938 3 -10.92999470516123 29.62563523304303 -16.93209655513712
-65.86548571351378 43.71847818806975
-34.77630466911940
0.36448587392588 2 -10.12544867869751 9.22646523754715
-10.85341051909563
0.42534906420663 2 -3.77538188456528 2.94110713126915
-3.33514928009212
Lu GTH-PBE-q11
3 6 2 0
0.56526144138448 2 17.87996811994190 -3.17076400123948
3
0.31328144315465 3 -12.60076239254453 28.79747670965701 -15.69228659981123
-62.83879866739474 40.51731231543710
-32.15957338146002
0.35899028590043 2 -10.62103360532723 9.49676592861009
-11.23621189957639
0.41973556325755 2 -3.81979781168908 2.80452704139902
-3.18475095442520