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qp2/data/basis/lanl08+

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2020-02-04 19:04:36 +01:00
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: LANL08+
! Description: LANL08+ diffuse
! Role: orbital
! Version: 0 (Values from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
SCANDIUM
S 1
1 3.7170000 1.0000000
S 1
1 1.0970000 1.0000000
S 1
1 0.4164000 1.0000000
S 1
1 0.0761000 1.0000000
S 1
1 0.0284000 1.0000000
P 1
1 10.4000000 1.0000000
P 1
1 1.3110000 1.0000000
P 1
1 0.4266000 1.0000000
P 1
1 0.0470000 1.0000000
P 1
1 0.0140000 1.0000000
D 1
1 15.1300000 1.0000000
D 1
1 4.2050000 1.0000000
D 1
1 1.3030000 1.0000000
D 1
1 0.3680000 1.0000000
D 1
1 0.0812000 1.0000000
D 1
1 0.0250000 1.0000000
TITANIUM
S 1
1 4.3720000 1.0000000
S 1
1 1.0980000 1.0000000
S 1
1 0.4178000 1.0000000
S 1
1 0.0872000 1.0000000
S 1
1 0.0314000 1.0000000
P 1
1 12.5200000 1.0000000
P 1
1 1.4910000 1.0000000
P 1
1 0.4859000 1.0000000
P 1
1 0.0530000 1.0000000
P 1
1 0.0160000 1.0000000
D 1
1 20.2100000 1.0000000
D 1
1 5.4950000 1.0000000
D 1
1 1.6990000 1.0000000
D 1
1 0.4840000 1.0000000
D 1
1 0.1157000 1.0000000
D 1
1 0.0349000 1.0000000
VANADIUM
S 1
1 4.5900000 1.0000000
S 1
1 1.4930000 1.0000000
S 1
1 0.5570000 1.0000000
S 1
1 0.0975000 1.0000000
S 1
1 0.0342000 1.0000000
P 1
1 13.7600000 1.0000000
P 1
1 1.7120000 1.0000000
P 1
1 0.5587000 1.0000000
P 1
1 0.0590000 1.0000000
P 1
1 0.0180000 1.0000000
D 1
1 25.7000000 1.0000000
D 1
1 6.5300000 1.0000000
D 1
1 2.0780000 1.0000000
D 1
1 0.6243000 1.0000000
D 1
1 0.1542000 1.0000000
D 1
1 0.0464000 1.0000000
CHROMIUM
S 1
1 5.3610000 1.0000000
S 1
1 1.4490000 1.0000000
S 1
1 0.5496000 1.0000000
S 1
1 0.1052000 1.0000000
S 1
1 0.0364000 1.0000000
P 1
1 16.4200000 1.0000000
P 1
1 1.9140000 1.0000000
P 1
1 0.6241000 1.0000000
P 1
1 0.0630000 1.0000000
P 1
1 0.0190000 1.0000000
D 1
1 28.9500000 1.0000000
D 1
1 7.7080000 1.0000000
D 1
1 2.4950000 1.0000000
D 1
1 0.7655000 1.0000000
D 1
1 0.1889000 1.0000000
D 1
1 0.0587000 1.0000000
MANGANESE
S 1
1 5.9140000 1.0000000
S 1
1 1.6050000 1.0000000
S 1
1 0.6260000 1.0000000
S 1
1 0.1115000 1.0000000
S 1
1 0.0380000 1.0000000
P 1
1 18.2000000 1.0000000
P 1
1 2.1410000 1.0000000
P 1
1 0.7009000 1.0000000
P 1
1 0.0690000 1.0000000
P 1
1 0.0210000 1.0000000
D 1
1 32.2700000 1.0000000
D 1
1 8.8750000 1.0000000
D 1
1 2.8900000 1.0000000
D 1
1 0.8761000 1.0000000
D 1
1 0.2120000 1.0000000
D 1
1 0.0670000 1.0000000
IRON
S 1
1 6.4220000 1.0000000
S 1
1 1.8260000 1.0000000
S 1
1 0.7135000 1.0000000
S 1
1 0.1021000 1.0000000
S 1
1 0.0363000 1.0000000
P 1
1 19.4800000 1.0000000
P 1
1 2.3890000 1.0000000
P 1
1 0.7795000 1.0000000
P 1
1 0.0740000 1.0000000
P 1
1 0.0220000 1.0000000
D 1
1 37.0800000 1.0000000
D 1
1 10.1000000 1.0000000
D 1
1 3.2200000 1.0000000
D 1
1 0.9628000 1.0000000
D 1
1 0.2262000 1.0000000
D 1
1 0.0706000 1.0000000
COBALT
S 1
1 7.1760000 1.0000000
S 1
1 2.0090000 1.0000000
S 1
1 0.8055000 1.0000000
S 1
1 0.1070000 1.0000000
S 1
1 0.0375000 1.0000000
P 1
1 21.3900000 1.0000000
P 1
1 2.6500000 1.0000000
P 1
1 0.8619000 1.0000000
P 1
1 0.0800000 1.0000000
P 1
1 0.0230000 1.0000000
D 1
1 39.2500000 1.0000000
D 1
1 10.7800000 1.0000000
D 1
1 3.4960000 1.0000000
D 1
1 1.0660000 1.0000000
D 1
1 0.2606000 1.0000000
D 1
1 0.0822000 1.0000000
NICKEL
S 1
1 7.6200000 1.0000000
S 1
1 2.2940000 1.0000000
S 1
1 0.8760000 1.0000000
S 1
1 0.1153000 1.0000000
S 1
1 0.0396000 1.0000000
P 1
1 23.6600000 1.0000000
P 1
1 2.8930000 1.0000000
P 1
1 0.9435000 1.0000000
P 1
1 0.0840000 1.0000000
P 1
1 0.0240000 1.0000000
D 1
1 42.7200000 1.0000000
D 1
1 11.7600000 1.0000000
D 1
1 3.8170000 1.0000000
D 1
1 1.1690000 1.0000000
D 1
1 0.2836000 1.0000000
D 1
1 0.0898000 1.0000000
COPPER
S 1
1 8.1760000 1.0000000
S 1
1 2.5680000 1.0000000
S 1
1 0.9587000 1.0000000
S 1
1 0.1153000 1.0000000
S 1
1 0.0396000 1.0000000
P 1
1 25.6300000 1.0000000
P 1
1 3.1660000 1.0000000
P 1
1 1.0230000 1.0000000
P 1
1 0.0860000 1.0000000
P 1
1 0.0240000 1.0000000
D 1
1 41.3400000 1.0000000
D 1
1 11.4200000 1.0000000
D 1
1 3.8390000 1.0000000
D 1
1 1.2300000 1.0000000
D 1
1 0.3102000 1.0000000
D 1
1 0.1010000 1.0000000
ZINC
S 1
1 0.7997000 1.0000000
S 1
1 0.1752000 1.0000000
S 1
1 0.0556000 1.0000000
P 1
1 0.1202000 1.0000000
P 1
1 0.0351000 1.0000000
D 1
1 68.8500000 1.0000000
D 1
1 18.3200000 1.0000000
D 1
1 5.9220000 1.0000000
D 1
1 1.9270000 1.0000000
D 1
1 0.5528000 1.0000000
D 1
1 0.1700000 1.0000000
$END
$ECP
SC-ECP GEN 10 2
3 ----- d-ul potential -----
-10.0000000 1 237.3166528
-48.9695553 2 42.6489004
-8.7066044 2 10.6211229
5 ----- s-d potential -----
3.0000000 0 69.2552324
17.0584559 1 58.8953416
167.9595412 2 27.2637459
179.8382113 2 5.4737304
-121.1523144 2 5.1523607
6 ----- p-d potential -----
5.0000000 0 77.2512970
6.1088195 1 44.4527155
192.9384914 2 53.6854752
127.2274755 2 18.9421170
68.0945974 2 4.7970573
-41.6469108 2 4.4142925
TI-ECP GEN 10 2
3 ----- d-ul potential -----
-10.0000000 1 265.3263909
-51.8427816 2 47.7687815
-9.1429145 2 11.8903334
5 ----- s-d potential -----
3.0000000 0 81.4730696
19.4825579 1 72.6496724
207.3349279 2 31.8128213
235.6744501 2 6.1664468
-166.8784387 2 5.8268347
5 ----- p-d potential -----
5.0000000 0 50.2966943
5.5348822 1 63.5089754
177.8419384 2 26.0996084
107.4207153 2 5.6022573
-71.9065902 2 5.2171069
V-ECP GEN 10 2
3 ----- d-ul potential -----
-10.0000000 1 296.4487582
-54.8909808 2 53.5015052
-9.7010586 2 13.3204510
5 ----- s-d potential -----
3.0000000 0 93.2193654
22.5345689 1 71.1029567
216.5634009 2 33.8766993
252.6822538 2 6.8691200
-176.2671654 2 6.4804722
5 ----- p-d potential -----
5.0000000 0 52.0953977
5.7003555 1 65.6778411
182.9054274 2 27.4703764
117.2756226 2 6.2352020
-78.5829134 2 5.8139909
CR-ECP GEN 10 2
3 ----- d-ul potential -----
-10.0000000 1 329.2720539
-57.9409398 2 59.5487597
-10.2623285 2 14.8265966
5 ----- s-d potential -----
3.0000000 0 100.0260653
25.2534599 1 67.8468124
210.6472366 2 34.6771006
235.2819587 2 7.6757005
-152.5343461 2 7.2077427
5 ----- p-d potential -----
5.0000000 0 47.9723321
5.6390266 1 59.6224873
164.8362198 2 26.0432600
106.0168018 2 6.5582692
-69.8585468 2 6.1268236
MN-ECP GEN 10 2
3 ----- d-ul potential -----
-10.0000000 1 357.3914469
-60.2990287 2 64.6477389
-10.4217834 2 16.0960833
5 ----- s-d potential -----
3.0000000 0 107.4127215
16.2591819 1 111.4958973
276.9373928 2 46.5568346
241.3174342 2 8.3688135
-146.4635329 2 7.7237489
5 ----- p-d potential -----
5.0000000 0 80.0415103
5.7589756 1 105.6043646
285.2918654 2 40.8300466
143.4222647 2 8.0098457
-88.7031851 2 7.3390928
FE-ECP GEN 10 2
3 ----- d-ul potential -----
-10.0000000 1 392.6149787
-63.2667518 2 71.1756979
-10.9613338 2 17.7320281
5 ----- s-d potential -----
3.0000000 0 126.0571895
18.1729137 1 138.1264251
339.1231164 2 54.2098858
317.1068012 2 9.2837966
-207.3421649 2 8.6289082
5 ----- p-d potential -----
5.0000000 0 83.1759490
5.9535930 1 106.0559938
294.2665527 2 42.8284937
154.4244635 2 8.7701805
-95.3164249 2 8.0397818
CO-ECP GEN 10 2
3 ----- d-ul potential -----
-10.0000000 1 434.1076104
-66.7240276 2 78.8402758
-11.7192243 2 19.6037749
4 ----- s-d potential -----
3.0000000 0 151.2307582
20.1553110 1 169.6790026
413.3762244 2 64.9909423
133.8727705 2 12.5076287
4 ----- p-d potential -----
5.0000000 0 92.7319924
6.1892353 1 121.1910183
326.3215919 2 48.6265909
73.8788970 2 11.9966971
NI-ECP GEN 10 2
3 ----- d-ul potential -----
-10.0000000 1 469.9324331
-69.4084805 2 85.4236411
-12.0951020 2 21.2674984
4 ----- s-d potential -----
3.0000000 0 162.1686097
22.0253618 1 176.5333232
443.0181088 2 68.9562010
145.5696411 2 13.5792838
4 ----- p-d potential -----
5.0000000 0 69.0181506
4.9882824 1 275.5955596
256.6945853 2 47.1315453
78.4754450 2 12.9874075
CU-ECP GEN 10 2
3 ----- d-ul potential -----
-10.0000000 1 511.9951763
-72.5548282 2 93.2801074
-12.7450231 2 23.2206669
4 ----- s-d potential -----
3.0000000 0 173.1180854
23.8351825 1 185.2419886
473.8930488 2 73.1517847
157.6345823 2 14.6884157
4 ----- p-d potential -----
5.0000000 0 100.7191369
6.4990936 1 130.8345665
351.4605395 2 53.8683720
85.5016036 2 14.0989469
ZN-ECP GEN 18 3
5 ----- f-ul potential -----
-18.0000000 1 386.7379660
-124.3527403 2 72.8587359
-30.6601822 2 15.9066170
-10.6358989 2 4.3502340
-0.7683623 2 1.2842199
5 ----- s-f potential -----
3.0000000 0 19.0867858
22.5234225 1 5.0231080
48.4465942 2 1.2701744
-44.5560119 2 1.0671287
12.9983958 2 0.9264190
5 ----- p-f potential -----
5.0000000 0 43.4927750
20.7435589 1 20.8692669
90.3027158 2 21.7118378
74.6610316 2 6.3616915
9.8894424 2 1.2291195
3 ----- d-f potential -----
-4.8490359 2 13.5851800
3.6913379 2 9.8373050
-0.5037319 2 0.8373113
$END
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