forked from Hafnium780/PySCF-UI
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathpyscfbsets.txt
340 lines (340 loc) · 3.51 KB
/
pyscfbsets.txt
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
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
ano
anorcc
anoroosdz
anoroostz
roosdz
roostz
ccpvdz
ccpvtz
ccpvqz
ccpv5z
ccpvdpdz
augccpvdz
augccpvtz
augccpvqz
augccpv5z
augccpvdpdz
ccpvdzdk
ccpvtzdk
ccpvqzdk
ccpv5zdk
ccpvdzdkh
ccpvtzdkh
ccpvqzdkh
ccpv5zdkh
augccpvdzdk
augccpvtzdk
augccpvqzdk
augccpv5zdk
augccpvdzdkh
augccpvtzdkh
augccpvqzdkh
augccpv5zdkh
ccpvdzjkfit
ccpvtzjkfit
ccpvqzjkfit
ccpv5zjkfit
ccpvdzri
ccpvtzri
ccpvqzri
ccpv5zri
augccpvdzjkfit
augccpvdzpjkfit
augccpvtzjkfit
augccpvqzjkfit
augccpv5zjkfit
heavyaugccpvdzjkfit
heavyaugccpvtzjkfit
heavyaugccpvdzri
heavyaugccpvtzri
augccpvdzri
augccpvdzpri
augccpvqzri
augccpvtzri
augccpv5zri
ccpvtzdk3
ccpvqzdk3
augccpvtzdk3
augccpvqzdk3
dyalldz
dyallqz
dyalltz
faegredz
iglo
iglo3
321++g
321++g*
321++gs
321g
321g*
321gs
431g
631++g
631++g*
631++gs
631++g**
631++gss
631+g
631+g*
631+gs
631+g**
631+gss
6311++g
6311++g*
6311++gs
6311++g**
6311++gss
6311+g
6311+g*
6311+gs
6311+g**
6311+gss
6311g
6311g*
6311gs
6311g**
6311gss
631g
631g*
631gs
631g**
631gss
sto3g
sto6g
minao
dz
dzpdunning
dzvp
dzvp2
dzp
tzp
qzp
adzp
atzp
aqzp
dzpdk
tzpdk
qzpdk
dzpdkh
tzpdkh
qzpdkh
def2svp
def2svpd
def2tzvpd
def2tzvppd
def2tzvpp
def2tzvp
def2qzvpd
def2qzvppd
def2qzvpp
def2qzvp
def2svpjfit
def2svpjkfit
def2tzvpjfit
def2tzvpjkfit
def2tzvppjfit
def2tzvppjkfit
def2qzvpjfit
def2qzvpjkfit
def2qzvppjfit
def2qzvppjkfit
def2universaljfit
def2universaljkfit
def2svpri
def2svpdri
def2tzvpri
def2tzvpdri
def2tzvppri
def2tzvppdri
def2qzvpri
def2qzvppri
def2qzvppdri
tzv
weigend
weigend+etb
weigendcfit
weigendjfit
weigendjkfit
demon
demoncfit
ahlrichs
ahlrichscfit
ccpvtzfit
ccpvdzfit
ccpwcvtzmp2fit
ccpvqzmp2fit
ccpv5zmp2fit
augccpwcvtzmp2fit
augccpvqzmp2fit
augccpv5zmp2fit
ccpcvdz
ccpcvtz
ccpcvqz
ccpcv5z
ccpcv6z
ccpwcvdz
ccpwcvtz
ccpwcvqz
ccpwcv5z
ccpwcvdzdk
ccpwcvtzdk
ccpwcvqzdk
ccpwcv5zdk
ccpwcvtzdk3
ccpwcvqzdk3
augccpwcvdz
augccpwcvtz
augccpwcvqz
augccpwcv5z
augccpwcvtzdk
augccpwcvqzdk
augccpwcv5zdk
augccpwcvtzdk3
augccpwcvqzdk3
dgaussa1cfit
dgaussa1xfit
dgaussa2cfit
dgaussa2xfit
ccpvdzpp
ccpvtzpp
ccpvqzpp
ccpv5zpp
crenbl
crenbs
lanl2dz
lanl2tz
lanl08
sbkjc
stuttgart
stuttgartdz
stuttgartrlc
stuttgartrsc
stuttgartrsc_mdf
ccpwcvdzpp
ccpwcvtzpp
ccpwcvqzpp
ccpwcv5zpp
ccpvdzppnr
ccpvtzppnr
augccpvdzpp
augccpvtzpp
augccpvqzpp
augccpv5zpp
pc0
pc1
pc2
pc3
pc4augpc0
augpc1
augpc2
augpc3
augpc4
pcseg0
pcseg1
pcseg2
pcseg3
pcseg4
augpcseg0
augpcseg1
augpcseg2
augpcseg3
augpcseg4
sarcdkh
bfdvdz
bfdvtz
bfdvqz
bfdv5z
bfd
bfdpp
ccpcvdzf12optri
ccpcvtzf12optri
ccpcvqzf12optri
ccpvdzf12optri
ccpvtzf12optri
ccpvqzf12optri
ccpv5zf12
ccpvdzf12rev2
ccpvtzf12rev2
ccpvqzf12rev2
ccpv5zf12rev2
ccpvdzf12nz
ccpvtzf12nz
ccpvqzf12nz
augccpvdzoptri
augccpvtzoptri
augccpvqzoptri
augccpv5zoptri
pobtzvp
pobtzvpp
crystalccpvdz
ccecp
ccecpccpvdz
ccecpccpvtz
ccecpccpvqz
ccecpccpv5z
ccecpccpv6z
ccecpaugccpvdz
ccecpaugccpvtz
ccecpaugccpvqz
ccecpaugccpv5z
ccecpaugccpv6z
ccecphe
ccecpheccpvdz
ccecpheccpvtz
ccecpheccpvqz
ccecpheccpv5z
ccecpheccpv6z
ccecpheaugccpvdz
ccecpheaugccpvtz
ccecpheaugccpvqz
ccecpheaugccpv5z
ccecpheaugccpv6z
ccecpreg
ccecpregccpvdz
ccecpregccpvtz
ccecpregccpvqz
ccecpregccpv5z
ccecpregaugccpvdz
ccecpregaugccpvtz
ccecpregaugccpvqz
ccecpregaugccpv5z
ecpds10mdfso
ecpds28mdfso
ecpds28mwbso
ecpds46mdfso
ecpds60mdfso
ecpds60mwbso
ecpds78mdfso
ecpds92mdfbso
ecpds92mdfbqso
gthaugdzvp
gthaugqzv2p
gthaugqzv3p
gthaugtzv2p
gthaugtzvp
gthdzv
gthdzvp
gthqzv2p
gthqzv3p
gthszv
gthtzv2p
gthtzvp
gthccdzvp
gthcctzvp
gthccqzvp
gthszvmolopt
gthdzvpmolopt
gthtzvpmolopt
gthtzv2pmolopt
gthszvmoloptsr
gthdzvpmoloptsr
gthblyp
gthbp
gthhcth120gthhcth407
gtholyp
gthlda
gthpade
gthpbe
gthpbesol
gthhf
gthhfrev