forked from Hafnium780/PySCF-UI
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathbsebsets.txt
403 lines (403 loc) · 4.84 KB
/
bsebsets.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
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
2ZaPa-NR
2ZaPa-NR-CV
3-21G
3ZaPa-NR
3ZaPa-NR-CV
4-31G
4ZaPa-NR
4ZaPa-NR-CV
5ZaPa-NR
5ZaPa-NR-CV
6-21G
6-31++G
6-31++G*
6-31++G**
6-31+G
6-31+G*
6-31+G**
6-311++G
6-311++G(2d,2p)
6-311++G(3df,3pd)
6-311++G*
6-311++G**
6-311+G
6-311+G(2d,p)
6-311+G*
6-311+G**
6-311G
6-311G(d,p)
6-311G*
6-311G**
6-311G**-RIFIT
6-311xxG(d,p)
6-31G
6-31G(2df,p)
6-31G(3df,3pd)
6-31G(d,p)
6-31G*
6-31G**
6-31G**-RIFIT
6ZaPa-NR
7ZaPa-NR
admm-1
admm-2
admm-3
AHGBS-5
AHGBS-7
AHGBS-9
AHGBSP1-5
AHGBSP1-7
AHGBSP1-9
AHGBSP2-5
AHGBSP2-7
AHGBSP2-9
AHGBSP3-5
AHGBSP3-7
AHGBSP3-9
Ahlrichs pVDZ
Ahlrichs VDZ
Ahlrichs VTZ
ANO-DK3
ano-pV5Z
ano-pVDZ
ano-pVQZ
ano-pVTZ
ANO-R
ANO-R0
ANO-R1
ANO-R2
ANO-R3
ANO-RCC
ANO-RCC-MB
ANO-RCC-VDZ
ANO-RCC-VDZP
ANO-RCC-VQZP
ANO-RCC-VTZP
ANO-VT-DZ
ANO-VT-QZ
ANO-VT-TZ
apr-cc-pV(Q+d)Z
ATZP-ZORA
aug-admm-1
aug-admm-2
aug-admm-3
aug-ano-pV5Z
aug-ano-pVDZ
aug-ano-pVQZ
aug-ano-pVTZ
aug-cc-pV(5+d)Z
aug-cc-pV(D+d)Z
aug-cc-pV(Q+d)Z
aug-cc-pV(T+d)Z
aug-cc-pV5Z
aug-cc-pV5Z-DK
aug-cc-pV5Z-OPTRI
aug-cc-pV5Z-RIFIT
aug-cc-pV6Z
aug-cc-pV6Z-RIFIT
aug-cc-pVDZ
aug-cc-pVDZ-DK
aug-cc-pVDZ-OPTRI
aug-cc-pVDZ-RIFIT
aug-cc-pVQZ
aug-cc-pVQZ-DK
aug-cc-pVQZ-OPTRI
aug-cc-pVQZ-RIFIT
aug-cc-pVTZ
aug-cc-pVTZ-DK
aug-cc-pVTZ-J
aug-cc-pVTZ-OPTRI
aug-cc-pVTZ-RIFIT
aug-pc-0
aug-pc-1
aug-pc-2
aug-pc-3
aug-pc-4
aug-pcH-1
aug-pcH-2
aug-pcH-3
aug-pcH-4
aug-pcJ-0
aug-pcJ-0_2006
aug-pcJ-1
aug-pcJ-1_2006
aug-pcJ-2
aug-pcJ-2_2006
aug-pcJ-3
aug-pcJ-3_2006
aug-pcJ-4
aug-pcJ-4_2006
aug-pcS-0
aug-pcS-1
aug-pcS-2
aug-pcS-3
aug-pcS-4
aug-pcseg-0
aug-pcseg-1
aug-pcseg-2
aug-pcseg-3
aug-pcseg-4
aug-pcSseg-0
aug-pcSseg-1
aug-pcSseg-2
aug-pcSseg-3
aug-pcSseg-4
CADPAC-TZ2P
cc-pV(5+d)Z
cc-pV(D+d)Z
cc-pV(Q+d)Z
cc-pV(T+d)Z
cc-pV5Z
cc-pV5Z(fi/sf/fw)
cc-pV5Z(fi/sf/lc)
cc-pV5Z(fi/sf/sc)
cc-pV5Z(pt/sf/fw)
cc-pV5Z(pt/sf/lc)
cc-pV5Z(pt/sf/sc)
cc-pV5Z-DK
cc-pV5Z-F12
cc-pV5Z-JKFIT
cc-pV5Z-RIFIT
cc-pV6Z
cc-pV6Z-RIFIT
cc-pVDZ
cc-pVDZ(fi/sf/fw)
cc-pVDZ(fi/sf/lc)
cc-pVDZ(fi/sf/sc)
cc-pVDZ(pt/sf/fw)
cc-pVDZ(pt/sf/lc)
cc-pVDZ(pt/sf/sc)
cc-pVDZ(seg-opt)
cc-pVDZ-DK
cc-pVDZ-F12
cc-pVDZ-F12-OPTRI
cc-pVDZ-F12-OPTRI+
cc-pVDZ-RIFIT
cc-pVQZ
cc-pVQZ(fi/sf/fw)
cc-pVQZ(fi/sf/lc)
cc-pVQZ(fi/sf/sc)
cc-pVQZ(pt/sf/fw)
cc-pVQZ(pt/sf/lc)
cc-pVQZ(pt/sf/sc)
cc-pVQZ-DK
cc-pVQZ-F12
cc-pVQZ-F12-OPTRI
cc-pVQZ-F12-OPTRI+
cc-pVQZ-JKFIT
cc-pVQZ-RIFIT
cc-pVTZ
cc-pVTZ(fi/sf/fw)
cc-pVTZ(fi/sf/lc)
cc-pVTZ(fi/sf/sc)
cc-pVTZ(pt/sf/fw)
cc-pVTZ(pt/sf/lc)
cc-pVTZ(pt/sf/sc)
cc-pVTZ(seg-opt)
cc-pVTZ-DK
cc-pVTZ-F12
cc-pVTZ-F12-OPTRI
cc-pVTZ-F12-OPTRI+
cc-pVTZ-JKFIT
cc-pVTZ-RIFIT
ccemd-2
ccemd-3
coemd-2
coemd-3
coemd-4
coemd-ref
CRENBL
def2-mTZVP
def2-mTZVPP
def2-mTZVPP-RIJ
def2-QZVP
def2-QZVP-RIFIT
def2-QZVPD
def2-QZVPP
def2-QZVPP-RIFIT
def2-QZVPPD
def2-QZVPPD-RIFIT
def2-SV(P)
def2-SV(P)-JKFIT
def2-SV(P)-RIFIT
def2-SVP
def2-SVP-RIFIT
def2-SVPD
def2-SVPD-RIFIT
def2-TZVP
def2-TZVP-RIFIT
def2-TZVPD
def2-TZVPD-RIFIT
def2-TZVPP
def2-TZVPP-RIFIT
def2-TZVPPD
def2-TZVPPD-RIFIT
def2-universal-JFIT
def2-universal-JKFIT
deMon2k-DZVP-GGA
DFO+-NRLMOL
DFO-NRLMOL
dgauss-a1-dftjfit
dgauss-a1-dftxfit
dgauss-a2-dftjfit
dgauss-a2-dftxfit
dgauss-dzvp
dgauss-dzvp2
dgauss-tzvp
DZ (Dunning-Hay)
DZP (Dunning-Hay)
HGBS-5
HGBS-7
HGBS-9
HGBSP1-5
HGBSP1-7
HGBSP1-9
HGBSP2-5
HGBSP2-7
HGBSP2-9
HGBSP3-5
HGBSP3-7
HGBSP3-9
IGLO-II
IGLO-III
jgauss-dzp
jgauss-qz2p
jgauss-tzp1
jgauss-tzp2
jorge-5ZP
jorge-5ZP-DKH
jorge-6ZP
jorge-6ZP-DKH
jorge-A5ZP
jorge-ADZP
jorge-AQZP
jorge-ATZP
jorge-DZP
jorge-DZP-DKH
jorge-QZP
jorge-QZP-DKH
jorge-TZP
jorge-TZP-DKH
jul-cc-pV(D+d)Z
jul-cc-pV(Q+d)Z
jul-cc-pV(T+d)Z
jun-cc-pV(D+d)Z
jun-cc-pV(Q+d)Z
jun-cc-pV(T+d)Z
Koga unpolarized
LANL2DZ
LANL2DZdp
maug-cc-pV(D+d)Z
maug-cc-pV(Q+d)Z
maug-cc-pV(T+d)Z
may-cc-pV(Q+d)Z
may-cc-pV(T+d)Z
MIDI
MIDI!
MIDIX
MINI
NLO-V
NMR-DKH (TZ2P)
pc-0
pc-1
pc-2
pc-3
pc-4
pcemd-2
pcemd-3
pcemd-4
pcH-1
pcH-2
pcH-3
pcH-4
pcJ-0
pcJ-0_2006
pcJ-1
pcJ-1_2006
pcJ-2
pcJ-2_2006
pcJ-3
pcJ-3_2006
pcJ-4
pcJ-4_2006
pcS-0
pcS-1
pcS-2
pcS-3
pcS-4
pcseg-0
pcseg-1
pcseg-2
pcseg-3
pcseg-4
pcSseg-0
pcSseg-1
pcSseg-2
pcSseg-3
pcSseg-4
pob-DZVP-rev2
pob-TZVP
pob-TZVP-rev2
Roos Augmented Double Zeta ANO
Roos Augmented Triple Zeta ANO
Sadlej pVTZ
sap_grasp_large
sap_grasp_small
sap_helfem_large
sap_helfem_small
Sapporo-DZP
Sapporo-DZP-2012
Sapporo-DZP-2012-diffuse
Sapporo-DZP-diffuse
Sapporo-QZP
Sapporo-QZP-2012
Sapporo-QZP-2012-diffuse
Sapporo-QZP-diffuse
Sapporo-TZP
Sapporo-TZP-2012
Sapporo-TZP-2012-diffuse
Sapporo-TZP-diffuse
saug-ano-pV5Z
saug-ano-pVDZ
saug-ano-pVQZ
saug-ano-pVTZ
SBKJC Polarized (p,2d) - LFK
SBKJC-VDZ
SBO4-DZ(d)-3G
SBO4-DZ(d,p)-3G
SBO4-SZ-3G
Scaled MINI
sigmaDZHF
sigmaSZHF
sigmaTZHF
STO-2G
STO-3G
STO-4G
STO-5G
STO-6G
TZP-ZORA
UGBS
un-ccemd-ref
un-pcemd-ref
x2c-JFIT
x2c-JFIT-universal
x2c-QZVPall
x2c-QZVPall-2c
x2c-QZVPall-2c-s
x2c-QZVPall-s
x2c-QZVPPall
x2c-QZVPPall-2c
x2c-QZVPPall-2c-s
x2c-QZVPPall-s
x2c-SV(P)all
x2c-SV(P)all-2c
x2c-SV(P)all-s
x2c-SVPall
x2c-SVPall-2c
x2c-SVPall-s
x2c-TZVPall
x2c-TZVPall-2c
x2c-TZVPall-s
x2c-TZVPPall
x2c-TZVPPall-2c
x2c-TZVPPall-s