forked from cp2k/cp2k
-
Notifications
You must be signed in to change notification settings - Fork 0
Expand file tree
/
Copy pathBASIS_PERIODIC_GW
More file actions
170 lines (161 loc) · 6.49 KB
/
BASIS_PERIODIC_GW
File metadata and controls
170 lines (161 loc) · 6.49 KB
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
# Collection of basis sets for performing periodic GW calculations (see e.g. https://doi.org/10.48550/arXiv.2306.16066)
S TZVP-MOLOPT-GTH_upscaled
1
2 0 2 7 3 3 1
3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400
2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100
0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900
0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700
0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800
0.140000000000 -0.006153719788 -1.389265392676 1.463422679188 -0.100346887596 -2.860508493755 1.317536473367 0.077082471341
0.120000000000 0.007699853904 1.738321036088 -1.831110485680 0.125559239102 3.579216839934 -1.648570085703 -0.096449592823
Se TZVP-MOLOPT-GTH_upscaled
1
2 0 2 4 3 3 1
1.46568927 0.35746341 -0.07509837 0.70630616 0.30323680 0.13592115 0.56497703 0.19401975
1.02975238 -0.11260430 0.15209634 -0.59649191 -0.37290958 -0.18161402 -0.63166046 -0.46580330
0.30357547 -0.77975852 -0.57237509 0.20198637 -0.83100444 -0.19074224 0.52205408 -0.80188089
0.10717315 -0.50151453 0.80225538 0.32331180 -0.28003129 0.95507025 -0.09625780 -0.31995415
Mo TZVP-MOLOPT-GTH_upscaled
1
2 0 3 7 4 3 3 1
2.54027325 -0.65227950 0.10428684 0.09975416 0.07859342 0.53134951 0.04318302 0.08676828 -0.25566595 0.14906536 0.01368130 0.10155131
1.99999622 0.42176470 -0.27351727 -0.41870451 0.32739264 -0.69149528 0.04469464 0.01112396 0.49550220 -0.28650550 0.02537894 -0.15779649
0.89404038 0.57037551 0.31293142 0.55221418 -0.25078936 -0.42766148 -0.16814611 -0.00216873 0.36867389 -0.22622605 0.65952656 -0.42501398
0.43925661 0.25070898 0.07242327 -0.43545118 0.13520490 -0.13369209 -0.11448261 -0.65471603 0.51040400 -0.31475269 -0.33534947 -0.74317833
0.18949780 0.05897561 -0.60445662 0.21592943 -0.38961992 0.11299613 -0.85128438 -0.12840758 0.50659864 0.67910446 -0.06271397 -0.45228422
0.11000000 0.16823064 5.07607648 -2.21735345 -2.08706123 0.51729057 3.62821691 -3.97500074 -1.21419336 -4.11340824 -1.01615544 0.65720448
0.10000000 -0.24221580 -5.94085447 2.24354443 1.86027318 -0.49142950 -4.25537646 4.20295212 1.47684873 4.72058495 0.70117519 -0.85956218
W TZVP-MOLOPT-GTH_upscaled
1
2 0 3 7 4 3 3 1
3.10325388 0.21798755 -0.46438057 0.40585382 0.40534198 0.66650902 -0.04446624 0.12315026 -0.00963329 0.01111486 0.41567558 -0.15862991
2.89383549 0.26457102 0.38480425 -0.25744555 -0.48421334 -0.59960581 0.07183051 -0.10326378 0.03175508 -0.02581145 -0.46635587 0.20517697
1.10615060 -0.82245012 0.04944887 -0.15584086 0.22579325 -0.35727819 -0.18736271 0.41780002 0.51490603 -0.32931474 0.20590641 -0.27242028
0.50110036 -0.42957817 -0.13336299 0.06658581 -0.37660333 -0.25859098 -0.03295723 0.11955821 0.63723035 -0.44981410 -0.00474674 -0.77388941
0.21444659 0.12284757 0.32604125 -0.53783797 0.61985512 -0.03979800 0.33970490 -0.79222476 0.45607500 0.50000990 -0.56361668 -0.50374793
0.14000000 0.27565144 -2.45422322 -2.30852170 -0.53476980 -0.04033947 -3.15287683 -1.36506637 -1.18930251 -2.27605881 -1.71750362 0.26312582
0.12000000 -0.35387745 3.15069737 2.96364779 0.68652997 0.05178724 4.04761907 1.75245307 1.52680989 2.92197238 2.20490707 -0.33779724
# RI basis sets, inspired from def2-SV(P)-RIFIT, see EMSL database
S RI
12
1 0 0 1 1
2.06400626 1.0000000
1 0 0 1 1
0.93603209 1.0000000
1 0 0 1 1
0.38913549 1.0000000
1 0 0 1 1
0.25000000 1.0000000
1 1 1 1 1
2.62578939 1.0000000
1 1 1 1 1
1.17330564 1.0000000
1 1 1 1 1
0.63125153 1.0000000
1 1 1 1 1
0.25000000 1.0000000
1 2 2 1 1
1.11538470 1.0000000
1 2 2 1 1
0.60336661 1.0000000
1 2 2 1 1
0.25000000 1.0000000
1 3 3 1 1
.71106020 1.0000000
Se RI
12
1 0 0 1 1
2.07797730 1.0000000
1 0 0 1 1
.57258705 1.0000000
1 0 0 1 1
.36861789 1.0000000
1 0 0 1 1
.26000000 1.0000000
1 1 1 1 1
1.70513080 1.0000000
1 1 1 1 1
1.00255520 1.0000000
1 1 1 1 1
.52296061 1.0000000
1 1 1 1 1
.26000000 1.0000000
1 2 2 1 1
1.33963180 1.0000000
1 2 2 1 1
.49294005 1.0000000
1 2 2 1 1
.26000000 1.0000000
1 3 3 1 1
.71106020 1.0000000
Mo RI
17
1 0 0 1 1
2.19798331 1.0000000
1 0 0 1 1
1.09216673 1.0000000
1 0 0 1 1
0.61908262 1.0000000
1 0 0 1 1
0.36039191 1.0000000
1 0 0 1 1
0.21000000 1.0000000
1 1 1 1 1
2.10066062 1.0000000
1 1 1 1 1
1.39070115 1.0000000
1 1 1 1 1
0.49877762 1.0000000
1 1 1 1 1
0.21000000 1.0000000
1 2 2 1 1
2.30259649 1.0000000
1 2 2 1 1
1.43917051 1.0000000
1 2 2 1 1
0.57669780 1.0000000
1 2 2 1 1
0.34695601 1.0000000
1 3 3 1 1
1.10362819 1.0000000
1 3 3 1 1
0.41052263 1.0000000
1 4 4 1 1
1.61595313 1.0000000
1 4 4 1 1
0.57000000 1.0000000
W RI
16
1 0 0 1 1
2.10191 1.0000000
1 0 0 1 1
1.46637 1.0000000
1 0 0 1 1
0.64898 1.0000000
1 0 0 1 1
0.42463 1.0000000
1 0 0 1 1
0.24000 1.0000000
1 1 1 1 1
1.93929 1.0000000
1 1 1 1 1
0.96749 1.0000000
1 1 1 1 1
0.25000 1.0000000
1 2 2 1 1
2.48417 1.0000000
1 2 2 1 1
1.17975 1.0000000
1 2 2 1 1
0.71909 1.0000000
1 2 2 1 1
0.30402 1.0000000
1 3 3 1 1
1.28107 1.0000000
1 3 3 1 1
0.25321 1.0000000
1 4 4 1 1
0.91448 1.0000000
1 4 4 1 1
0.36503 1.0000000