1
# Cologne DKH2 EMSL Basis Set Exchange Library 3/15/13 10:17 AM
4
# La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu: Michael Dolg, Segmented contracted Douglas-Kroll-Hess adapted basis sets for lanthanides, Journal of Chemical Theory and Computation 7, 3131 (2011).
9
basis "La_Cologne DKH2" SPHERICAL
11
12210086.5187960 0.0008480
12
4875357.9330050 -0.0000510
13
1946678.6691740 0.0017490
14
777288.1279880 0.0017650
15
310362.8983450 0.0048330
16
123924.6107080 0.0086190
18
49481.7815570 1.0000000
20
19757.5501110 1.0000000
22
7888.9800270 1.0000000
24
3149.9859810 1.0000000
26
1257.7559640 1.0000000
52
23098.1944340 0.0018370
53
9528.5457470 0.0018100
54
3930.7481070 0.0098840
55
1621.5255810 0.0294420
80
1025.9333290 0.0028180
110
basis "Ce_Cologne DKH2" SPHERICAL
112
12989481.7062490 0.0008640
113
5180245.0885890 -0.0000500
114
2065897.6073650 0.0017800
115
823886.2932410 0.0017950
116
328568.3771400 0.0049040
117
131034.0751420 0.0087180
119
52256.7904970 1.0000000
121
20840.1681020 1.0000000
123
8311.1228680 1.0000000
125
3314.5012550 1.0000000
127
1321.8332520 1.0000000
129
527.1511490 1.0000000
131
210.2294930 1.0000000
153
24338.3884330 0.0018650
154
10044.8785420 0.0017940
155
4145.6970410 0.0098510
156
1711.0016700 0.0289990
157
706.1603120 0.0993020
159
291.4447100 1.0000000
161
120.2843290 1.0000000
181
1077.9749480 0.0028030
182
465.5820660 0.0097530
183
201.0869180 0.0489600
211
basis "Pr_Cologne DKH2" SPHERICAL
213
13830867.2637570 0.0008790
214
5508826.5299270 -0.0000480
215
2194162.4598160 0.0018100
216
873933.6542750 0.0018240
217
348087.2752410 0.0049720
218
138642.9628750 0.0088110
220
55221.4129100 1.0000000
222
21994.6572150 1.0000000
224
8760.4594040 1.0000000
226
3489.2859760 1.0000000
228
1389.7806110 1.0000000
230
553.5488230 1.0000000
232
220.4781800 1.0000000
254
25550.5795440 0.0018990
255
10540.9655720 0.0017970
256
4348.7058680 0.0098850
257
1794.0711970 0.0288400
258
740.1492670 0.0985910
260
305.3507230 1.0000000
262
125.9733250 1.0000000
282
1126.1136180 0.0028160
283
486.6325280 0.0097250
284
210.2906970 0.0488580
312
basis "Nd_Cologne DKH2" SPHERICAL
314
14737614.8461170 0.0008940
315
5862209.9652180 -0.0000470
316
2331822.7566080 0.0018380
317
927533.7117730 0.0018530
318
368946.9038920 0.0050380
319
146756.7336520 0.0089000
321
58375.7138080 1.0000000
323
23220.2221860 1.0000000
325
9236.3533250 1.0000000
327
3673.9623790 1.0000000
329
1461.3992220 1.0000000
331
581.3036350 1.0000000
333
231.2262870 1.0000000
355
26783.4485950 0.0019350
356
11041.4238500 0.0018050
357
4551.8052020 0.0099420
358
1876.4727160 0.0287800
359
773.5721760 0.0982070
361
318.9036030 1.0000000
363
131.4673810 1.0000000
383
1176.7816080 0.0028230
384
508.9029030 0.0096700
385
220.0766590 0.0486120
413
basis "Pm_Cologne DKH2" SPHERICAL
415
15723330.5739100 0.0009080
416
6245534.2713080 -0.0000450
417
2480816.5261630 0.0018650
418
985416.1980600 0.0018800
419
391421.5634880 0.0051000
420
155478.3051720 0.0089840
422
61758.2311100 1.0000000
424
24531.2624520 1.0000000
426
9744.1721810 1.0000000
428
3870.5260960 1.0000000
430
1537.4289350 1.0000000
432
610.6890050 1.0000000
434
242.5745040 1.0000000
456
28127.3156940 0.0019670
457
11590.4985380 0.0018050
458
4776.1278690 0.0099620
459
1968.1118410 0.0285770
460
811.0051330 0.0973560
462
334.1930640 1.0000000
464
137.7118340 1.0000000
484
1228.0804110 0.0028330
485
531.4084250 0.0096310
486
229.9482280 0.0484400
514
basis "Sm_Cologne DKH2" SPHERICAL
516
16794768.5817400 0.0009220
517
6661167.3692430 -0.0000430
518
2641962.6150320 0.0018910
519
1047859.3424110 0.0019070
520
415603.6104490 0.0051580
521
164837.3536670 0.0090620
523
65378.0488930 1.0000000
525
25930.3439540 1.0000000
527
10284.5335540 1.0000000
529
4079.0677760 1.0000000
531
1617.8462380 1.0000000
533
641.6727040 1.0000000
535
254.5012310 1.0000000
537
100.9406760 1.0000000
557
29528.4025080 0.0019990
558
12162.9432350 0.0018040
559
5009.9963280 0.0099830
560
2063.6504440 0.0283710
561
850.0311930 0.0964860
563
350.1334400 1.0000000
565
144.2222670 1.0000000
585
1278.9478260 0.0028520
586
553.5881040 0.0096270
587
239.6186790 0.0484400
588
103.7181090 0.1703780
615
basis "Eu_Cologne DKH2" SPHERICAL
617
17920908.7872370 0.0009360
618
7097582.2794160 -0.0000400
619
2810999.9783580 0.0019180
620
1113297.5381270 0.0019340
621
440921.8847180 0.0052190
622
174627.2687810 0.0091440
624
69161.1917180 1.0000000
626
27391.3145030 1.0000000
628
10848.3398210 1.0000000
630
4296.4888330 1.0000000
632
1701.6259260 1.0000000
634
673.9295510 1.0000000
636
266.9100380 1.0000000
638
105.7098150 1.0000000
658
30988.4610680 0.0020310
659
12755.1586250 0.0018070
660
5250.1500870 0.0100120
661
2161.0139660 0.0282160
662
889.4948310 0.0957960
664
366.1249150 1.0000000
666
150.7006540 1.0000000
686
1327.1053760 0.0028870
687
574.3672350 0.0096920
688
248.5844210 0.0487700
689
107.5865930 0.1714570
716
basis "Gd_Cologne DKH2" SPHERICAL
718
19134212.3139960 0.0009490
719
7567226.1283100 -0.0000380
720
2992697.6003650 0.0019440
721
1183556.4016950 0.0019610
722
468074.6079460 0.0052780
723
185114.8270500 0.0092210
725
73209.4811640 1.0000000
727
28952.9921390 1.0000000
729
11450.3714610 1.0000000
731
4528.4095670 1.0000000
733
1790.9020050 1.0000000
735
708.2685310 1.0000000
737
280.1070690 1.0000000
739
110.7771510 1.0000000
759
32490.6343220 0.0020640
760
13360.7281400 0.0018140
761
5494.1696320 0.0100550
762
2259.3005130 0.0281220
763
929.0646540 0.0953040
765
382.0479510 1.0000000
767
157.1049290 1.0000000
787
1234.8934710 0.0035900
788
534.2123720 0.0119710
789
231.0991720 0.0590180
817
basis "Tb_Cologne DKH2" SPHERICAL
819
20443382.2110210 0.0009630
820
8072015.7905390 -0.0000350
821
3187214.2412710 0.0019690
822
1258463.1749190 0.0019880
823
496900.8804370 0.0053360
824
196200.0079940 0.0093000
826
77469.0580200 1.0000000
828
30588.4541590 1.0000000
830
12077.7708130 1.0000000
832
4768.8760940 1.0000000
834
1882.9782050 1.0000000
836
743.4890000 1.0000000
838
293.5646800 1.0000000
840
115.9132430 1.0000000
860
34151.7952030 0.0020930
861
14042.2894940 0.0018040
862
5773.8075870 0.0100420
863
2374.0326720 0.0277850
864
976.1376770 0.0939950
866
401.3612690 1.0000000
868
165.0288390 1.0000000
888
1431.4721980 0.0029370
889
619.5947070 0.0097420
890
268.1837630 0.0490330
891
116.0799630 0.1724070
918
basis "Dy_Cologne DKH2" SPHERICAL
920
21841438.1922420 0.0009760
921
8610654.2403350 -0.0000320
922
3394619.2459490 0.0019940
923
1338276.9187260 0.0020150
924
527595.2857840 0.0053940
925
207996.4032010 0.0093770
927
81999.4130160 1.0000000
929
32327.0192730 1.0000000
931
12744.4348280 1.0000000
933
5024.2992620 1.0000000
935
1980.7534360 1.0000000
937
780.8818640 1.0000000
939
307.8507780 1.0000000
941
121.3654790 1.0000000
961
35772.9954310 0.0021270
962
14694.4030130 0.0018130
963
6035.9910400 0.0100910
964
2479.3921750 0.0277090
965
1018.4550500 0.0935520
967
418.3487790 1.0000000
969
171.8443050 1.0000000
989
1487.0265820 0.0029570
990
643.7378760 0.0097430
991
278.6758880 0.0490390
992
120.6395540 0.1724900
1010
59.9032870 0.0377380
1011
20.7195140 0.1791130
1019
basis "Ho_Cologne DKH2" SPHERICAL
1021
23354455.5413030 0.0009130
1022
9192131.0506180 -0.0000270
1023
3617950.8917390 0.0018640
1024
1423997.1757320 0.0018850
1025
560474.1515760 0.0050300
1026
220598.2427060 0.0087160
1028
86825.7430750 1.0000000
1030
34173.9334280 1.0000000
1032
13450.5929300 1.0000000
1034
5294.0481830 1.0000000
1036
2083.6959610 1.0000000
1038
820.1264340 1.0000000
1040
322.7953500 1.0000000
1042
127.0497250 1.0000000
1044
50.0057780 1.0000000
1046
19.6818830 1.0000000
1062
37421.8081910 0.0018540
1063
15351.7085520 0.0015670
1064
6297.7971100 0.0086890
1065
2583.5722650 0.0237020
1066
1059.8699090 0.0794130
1068
434.7949690 1.0000000
1070
178.3678010 1.0000000
1072
73.1725870 1.0000000
1074
30.0179030 1.0000000
1076
12.3143730 1.0000000
1090
1527.7531490 0.0030550
1091
660.6606920 0.0100420
1092
285.6957290 0.0505070
1093
123.5460970 0.1771590
1095
53.4262030 1.0000000
1097
23.1035960 1.0000000
1111
62.4866890 0.0389390
1112
21.6142530 0.1850380
1120
basis "Er_Cologne DKH2" SPHERICAL
1122
24972619.2146850 0.0009200
1123
9812481.8096900 -0.0000240
1124
3855614.7610210 0.0018770
1125
1514985.2477410 0.0019000
1126
595282.5795970 0.0050560
1127
233904.1585390 0.0087410
1129
91907.8724240 1.0000000
1131
36113.3255020 1.0000000
1133
14189.9953110 1.0000000
1135
5575.6694830 1.0000000
1137
2190.8456980 1.0000000
1139
860.8481700 1.0000000
1141
338.2527460 1.0000000
1143
132.9095230 1.0000000
1145
52.2240890 1.0000000
1147
20.5203910 1.0000000
1163
39920.6142770 0.0018570
1164
16373.9214700 0.0015320
1165
6715.9613940 0.0085500
1166
2754.6325740 0.0230070
1167
1129.8457770 0.0771170
1169
463.4198740 1.0000000
1171
190.0772510 1.0000000
1173
77.9624770 1.0000000
1175
31.9772500 1.0000000
1177
13.1158550 1.0000000
1191
1668.1543810 0.0027960
1192
720.4539020 0.0091770
1193
311.1545490 0.0466080
1194
134.3835510 0.1668760
1196
58.0384850 1.0000000
1198
25.0660570 1.0000000
1200
10.8257000 1.0000000
1212
65.0362460 0.0397390
1213
22.4905360 0.1889560
1221
basis "Tm_Cologne DKH2" SPHERICAL
1223
26729126.8848670 0.0009380
1224
10484825.0813070 -0.0000210
1225
4112800.1471620 0.0019120
1226
1613295.8746880 0.0019380
1227
632834.9266090 0.0051420
1228
248237.1960530 0.0088690
1230
97374.0590370 1.0000000
1232
38196.1588510 1.0000000
1234
14982.9078240 1.0000000
1236
5877.2278060 1.0000000
1238
2305.4140810 1.0000000
1240
904.3267100 1.0000000
1242
354.7331500 1.0000000
1244
139.1483920 1.0000000
1246
54.5826490 1.0000000
1248
21.4107080 1.0000000
1264
41160.7889010 0.0019140
1265
16860.6929160 0.0015740
1266
6906.6452120 0.0087510
1267
2829.1689040 0.0234560
1268
1158.9123860 0.0782870
1270
474.7252510 1.0000000
1272
194.4616930 1.0000000
1274
79.6573380 1.0000000
1276
32.6300330 1.0000000
1278
13.3662400 1.0000000
1292
1639.9203970 0.0031100
1293
709.1788520 0.0101050
1294
306.6823520 0.0507890
1295
132.6239000 0.1781100
1297
57.3528230 1.0000000
1299
24.8020630 1.0000000
1301
10.7255810 1.0000000
1313
67.6622550 0.0402440
1314
23.3969470 0.1914290
1322
basis "Yb_Cologne DKH2" SPHERICAL
1324
28608027.0846480 0.0009430
1325
11202134.2287840 -0.0000170
1326
4386454.5747380 0.0019200
1327
1717617.6738540 0.0019490
1328
672572.8998830 0.0051550
1329
263361.4642780 0.0088720
1331
103125.2684710 1.0000000
1333
40381.0824280 1.0000000
1335
15812.1461620 1.0000000
1337
6191.6112990 1.0000000
1339
2424.4685120 1.0000000
1341
949.3566830 1.0000000
1343
371.7425520 1.0000000
1345
145.5643880 1.0000000
1347
56.9991010 1.0000000
1349
22.3193150 1.0000000
1365
43102.3484420 0.0019420
1366
17637.0831500 0.0015800
1367
7216.9316360 0.0087840
1368
2953.1018130 0.0233660
1369
1208.3820050 0.0778160
1371
494.4587630 1.0000000
1373
202.3279620 1.0000000
1375
82.7907350 1.0000000
1377
33.8772040 1.0000000
1379
13.8622390 1.0000000
1393
1695.3438970 0.0031470
1394
733.0185200 0.0101690
1395
316.9363760 0.0510810
1396
137.0342820 0.1790290
1398
59.2497290 1.0000000
1400
25.6178990 1.0000000
1402
11.0764520 1.0000000
1414
70.3793600 0.0406830
1415
24.3390120 0.1936020
1423
basis "Lu_Cologne DKH2" SPHERICAL
1425
30342371.9052100 0.0010470
1426
11876986.4699290 -0.0000200
1427
4649036.9324970 0.0021270
1428
1819783.5330070 0.0021480
1429
712322.1766330 0.0056810
1430
278825.9560110 0.0097410
1432
109141.5040770 1.0000000
1434
42721.5173320 1.0000000
1436
16722.5846720 1.0000000
1438
6545.7609080 1.0000000
1440
2562.2226890 1.0000000
1442
1002.9368930 1.0000000
1444
392.5819630 1.0000000
1446
153.6692870 1.0000000
1448
60.1511330 1.0000000
1450
23.5451000 1.0000000
1466
44320.9931100 0.0023260
1467
17987.2013420 0.0019790
1468
7299.9134140 0.0106980
1469
2962.5918360 0.0289610
1470
1202.3362320 0.0967320
1472
487.9553090 1.0000000
1474
198.0314470 1.0000000
1476
80.3689460 1.0000000
1478
32.6168780 1.0000000
1480
13.2372110 1.0000000
1494
1550.7135810 0.0039640
1495
664.6593390 0.0131800
1496
284.8830650 0.0648600
1497
122.1051990 0.2179220
1499
52.3361380 1.0000000
1501
22.4320620 1.0000000
1515
74.9165490 0.0395260
1516
26.0578400 0.1896670