-
Notifications
You must be signed in to change notification settings - Fork 0
/
LnPP1_POTENTIALS
184 lines (168 loc) · 5.36 KB
/
LnPP1_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
174
175
176
177
178
179
180
181
182
183
184
# Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments
# Jun-Bo Lu, David C. Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakoui, Roger Rousseau
# J. Chem. Theory Comput. 2019, 15, 11, 5987-5997
# https://doi.org/10.1021/acs.jctc.9b00553
# Supporting Information
# Norm-conserving pseudopotentials and basis sets to explore
# Lanthanide chemistry in complex environments
# Jun-Bo Lu, David C. Cantub , Manh-Thuong Nguyen, Jun Lia, Vassiliki-Alexandra Glezakou, Roger Rousseau
#
# Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering
# of the Ministry of Education, Tsinghua University, Beijing 100084, China
#
# Chemical and Materials Engineering, University of Nevada, Reno, Reno, Nevada 89557, USA
#
# Basic and Applied Molecular Foundations, Pacific Northwest National Laboratory, P.O. Box 999,
# Richland, Washington 99352, USA
# Corresponding authors: junli@tsinghua.edu.cn, vanda.glezakou@pnnl.gov, roger.rousseau@pnnl.gov
La GTH-PBE-q11
4 6 1 0
0.536621886 2 20.187083390 -1.461153313
4
0.541927081 2 1.342431782 0.450502384
-1.181781197
0.478778498 3 0.979802043 0.376291820 0.008876396
-0.824267358 -0.021005386
0.029857280
0.626441601 1 0.328796868
0.300352697 1 -18.352319697
Ce GTH-PBE-q12
4 6 1 1
0.539004680 2 18.85114190 -0.77960224
4
0.498081460 2 1.19529290 0.62204575
-1.62871685
0.47069322 2 1.18088300 0.55487102
-1.53066452
0.65606409 1 0.07990999
0.30705426 1 -17.32458585
Pr GTH-PBE-q13
4 6 0 3
0.532486240 2 18.514048206 -0.582682182
4
0.524682347 2 1.598493376 0.440830770
-1.719989118
0.461080992 2 0.890293235 0.917885701
-1.989243896
0.571698543 1 0.017967543
0.301480737 1 -17.898484476
Nd GTH-PBE-q14
4 6 0 4
0.531351369 2 18.007481210 -0.707850932
4
0.494947486 2 1.730672873 0.811897086
-2.169289264
0.483476215 2 0.754160538 0.658311314
-1.583172072
0.380970008 1 0.043574337
0.294938171 1 -18.499650577
Pm GTH-PBE-q15
4 6 0 5
0.528636435 2 18.245839784 -0.486314424
4
0.484664155 2 1.282682334 0.959291011
-2.495974035
0.472066166 2 0.193983187 0.667699003
-1.597663074
0.473753437 1 -0.430483026
0.291785846 1 -19.326738513
Sm GTH-PBE-q16
4 6 0 6
0.525294147 2 17.251599705 -0.531859084
4
0.479541125 2 1.730666754 1.009862710
-2.661213312
0.489714555 2 -0.091063341 0.465485746
-1.109941887
0.470798767 1 -0.410255744
0.284444333 1 -19.973327048
Eu GTH-PBE-q17
4 6 0 7
0.522100054 2 17.359358474 -0.648460166
4
0.468993404 2 1.776114604 1.117935246
-2.917719665
0.445886269 2 0.500415952 0.890257661
-2.117280466
0.489972387 1 -0.425678559
0.278525768 1 -20.949306600
Gd GTH-PBE-q18
4 6 1 7
0.517500043 2 17.556643024 -0.667762780
4
0.462629406 2 1.481423675 1.139411985
-2.993835804
0.457796465 2 -0.173373434 0.619844494
-1.515130079
0.484114514 1 -0.566029370
0.273335071 1 -21.965466277
Tb GTH-PBE-q29
4 6 10 9
0.500000000 1 -7.272801776
4
0.259166302 2 229.865072125 -254.613943211
295.196064370
0.270251357 2 398.718952272 -233.124922698
168.561767849
0.245407837 1 -13.288686713
0.180455163 1 -33.908357345
Dy GTH-PBE-q30
4 6 10 10
0.500000000 1 -7.465003311
4
0.252286021 2 233.922888625 -255.562057179
292.904849233
0.266723795 2 390.748247766 -235.364530025
169.923036441
0.252493399 1 -13.041564434
0.180670438 1 -34.118812490
Ho GTH-PBE-q31
4 6 10 11
0.500000000 1 -7.070002029
4
0.242339356 2 237.963483100 -257.518622800
293.321138600
0.261022150 2 434.742743633 -250.778942067
168.922458067
0.259084819 1 -13.212357286
0.183863195 1 -33.334176813
Er GTH-PBE-q32
4 6 10 12
0.500000000 1 -8.440641881
4
0.240632456 2 229.192874000 -251.217461600
288.569581400
0.262955148 2 452.933664300 -246.816963067
158.044670000
0.251742832 1 -14.143079042
0.175943441 1 -37.369242337
Tm GTH-PBE-q33
4 6 10 13
0.500000000 1 -7.820984622
4
0.229824520 2 237.571048959 -252.425857659
284.841129864
0.245648958 2 439.356463332 -234.946254129
160.668667820
0.268822896 1 -13.225193664
0.180076023 1 -35.800235126
Yb GTH-PBE-q34
4 6 10 14
0.500000000 1 -7.857588330
4
0.217536443 2 261.367665552 -258.017370096
284.373264272
0.278341463 2 452.078741970 -249.539240792
147.629693880
0.269939733 1 -13.844248648
0.185203058 1 -33.857938124
Lu GTH-PBE-q35
4 6 11 14
0.490000000 1 -8.165545656
4
0.220945258 2 317.613963120 -245.012664370
227.382408876
0.252847006 2 515.381490011 -256.956789586
148.927676699
0.222838425 1 -20.524328427
0.184835572 1 -34.437891752