LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity
f1a9a22399
qp2/data/basis/lanl08d

622 lines
19 KiB
Plaintext
Raw Normal View History

Documentation in configure
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(d)
! Description: LANL08 + polarization and diffuse
! Role: orbital
! Version: 0 (Values from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
SILICON
S 1
1 1.2220000 1.0000000
S 1
1 0.2595000 1.0000000
S 1
1 0.0931000 1.0000000
P 1
1 2.5800000 1.0000000
P 1
1 0.2984000 1.0000000
P 1
1 0.0885000 1.0000000
P 1
1 0.0237 1.0
D 1
1 0.2960 1.0
PHOSPHORUS
S 1
1 1.5160000 1.0000000
S 1
1 0.3369000 1.0000000
S 1
1 0.1211000 1.0000000
P 1
1 3.7050000 1.0000000
P 1
1 0.3934000 1.0000000
P 1
1 0.1190000 1.0000000
P 1
1 0.0298 1.0
D 1
1 0.3640 1.0
SULFUR
S 1
1 1.8500000 1.0000000
S 1
1 0.4035000 1.0000000
S 1
1 0.1438000 1.0000000
P 1
1 4.9450000 1.0000000
P 1
1 0.4870000 1.0000000
P 1
1 0.1379000 1.0000000
P 1
1 0.0347 1.0
D 1
1 0.4960 1.0
CHLORINE
S 1
1 2.2310000 1.0000000
S 1
1 0.4720000 1.0000000
S 1
1 0.1631000 1.0000000
P 1
1 6.2960000 1.0000000
P 1
1 0.6333000 1.0000000
P 1
1 0.1819000 1.0000000
P 1
1 0.0467 1.0
D 1
1 0.6480 1.0
GERMANIUM
S 1
1 0.8935000 1.0000000
S 1
1 0.4424000 1.0000000
S 1
1 0.1162000 1.0000000
P 1
1 1.8770000 1.0000000
P 1
1 0.2623000 1.0000000
P 1
1 0.0798000 1.0000000
P 1
1 0.0209 1.0
D 1
1 0.2460 1.0
ARSENIC
S 1
1 0.9635000 1.0000000
S 1
1 0.5427000 1.0000000
S 1
1 0.1407000 1.0000000
P 1
1 2.0840000 1.0000000
P 1
1 0.3224000 1.0000000
P 1
1 0.1020000 1.0000000
P 1
1 0.0263 1.0
D 1
1 0.2860 1.0
SELENIUM
S 1
1 1.0330000 1.0000000
S 1
1 0.6521000 1.0000000
S 1
1 0.1660000 1.0000000
P 1
1 2.3660000 1.0000000
P 1
1 0.3833000 1.0000000
P 1
1 0.1186000 1.0000000
P 1
1 0.0328 1.0
D 1
1 0.3630 1.0
BROMINE
S 1
1 1.1590000 1.0000000
S 1
1 0.7107000 1.0000000
S 1
1 0.1905000 1.0000000
P 1
1 2.6910000 1.0000000
P 1
1 0.4446000 1.0000000
P 1
1 0.1377000 1.0000000
P 1
1 0.0376 1.0
D 1
1 0.4340 1.0
TIN
S 1
1 0.5418000 1.0000000
S 1
1 0.3784000 1.0000000
S 1
1 0.0926000 1.0000000
P 1
1 1.0470000 1.0000000
P 1
1 0.1932000 1.0000000
P 1
1 0.0630000 1.0000000
P 1
1 0.0174 1.0
D 1
1 0.1860 1.0
ANTIMONY
S 1
1 0.5863000 1.0000000
S 1
1 0.4293000 1.0000000
S 1
1 0.1078000 1.0000000
P 1
1 1.1110000 1.0000000
P 1
1 0.2365000 1.0000000
P 1
1 0.0800000 1.0000000
P 1
1 0.0220 1.0
D 1
1 0.2070 1.0
TELLURIUM
S 1
1 0.6938000 1.0000000
S 1
1 0.4038000 1.0000000
S 1
1 0.1165000 1.0000000
P 1
1 1.2310000 1.0000000
P 1
1 0.2756000 1.0000000
P 1
1 0.0911000 1.0000000
P 1
1 0.0274 1.0
D 1
1 0.2500 1.0
IODINE
S 1
1 0.7242000 1.0000000
S 1
1 0.4653000 1.0000000
S 1
1 0.1336000 1.0000000
P 1
1 1.2900000 1.0000000
P 1
1 0.3180000 1.0000000
P 1
1 0.1053000 1.0000000
P 1
1 0.0308 1.0
D 1
1 0.2940 1.0
LEAD
S 1
1 0.5135000 1.0000000
S 1
1 0.3756000 1.0000000
S 1
1 0.0944000 1.0000000
P 1
1 0.8748000 1.0000000
P 1
1 0.1843000 1.0000000
P 1
1 0.0598000 1.0000000
P 1
1 0.0168 1.0
D 1
1 0.1790 1.0
BISMUTH
S 1
1 0.5744000 1.0000000
S 1
1 0.3851000 1.0000000
S 1
1 0.1050000 1.0000000
P 1
1 0.9105000 1.0000000
P 1
1 0.2194000 1.0000000
P 1
1 0.0745000 1.0000000
P 1
1 0.0204 1.0
D 1
1 0.1920 1.0
$END
$ECP
SI-ECP GEN 10 2
5 ----- d-ul potential -----
-10.0000000 1 505.3137693
-84.9236087 2 103.2221026
-30.3299410 2 23.4569248
-12.1049046 2 6.7505693
-1.8945408 2 2.1603140
5 ----- s-d potential -----
3.0000000 0 689.4910719
60.5206833 1 114.1728510
201.3086137 2 35.7424336
65.9399745 2 9.4529586
19.0300789 2 2.2543590
6 ----- p-d potential -----
5.0000000 0 88.9379355
6.6413817 1 76.7773538
247.5972416 2 56.1480987
129.3715380 2 21.1874014
47.4617107 2 6.8277276
11.7376574 2 2.1001192
P-ECP GEN 10 2
5 ----- d-ul potential -----
-10.0000000 1 462.1211423
-79.4864658 2 93.6863701
-28.3668251 2 21.2349094
-9.8577589 2 6.3388415
-1.0163783 2 2.0620684
5 ----- s-d potential -----
3.0000000 0 78.0831823
12.9104154 1 58.9576810
150.0250298 2 36.0571255
71.7083146 2 11.2464453
23.0397012 2 2.6757561
6 ----- p-d potential -----
5.0000000 0 75.1617880
6.3446507 1 57.4544041
198.5585104 2 47.9481748
111.1470820 2 18.4588360
40.3944144 2 5.9414190
6.4483233 2 1.8487507
S-ECP GEN 10 2
5 ----- d-ul potential -----
-10.0000000 1 532.6685222
-85.3593846 2 108.1342248
-30.4513290 2 24.5697664
-10.3745886 2 7.3702438
-0.9899295 2 2.3712569
5 ----- s-d potential -----
3.0000000 0 106.3176781
10.6284036 1 100.8245833
223.6360469 2 53.5858472
93.6460845 2 15.3706332
28.7609065 2 3.1778402
6 ----- p-d potential -----
5.0000000 0 101.9709185
6.0969842 1 93.2808973
285.4425500 2 65.1431772
147.1448413 2 24.6347440
53.6569778 2 7.8120535
8.9249559 2 2.3112730
CL-ECP GEN 10 2
5 ----- d-ul potential -----
-10.0000000 1 94.8130000
66.2729170 2 165.6440000
-28.9685950 2 30.8317000
-12.8663370 2 10.5841000
-1.7102170 2 3.7704000
5 ----- s-d potential -----
3.0000000 0 128.8391000
12.8528510 1 120.3786000
275.6723980 2 63.5622000
115.6777120 2 18.0695000
35.0606090 2 3.8142000
6 ----- p-d potential -----
5.0000000 0 216.5263000
7.4794860 1 46.5723000
613.0320000 2 147.4685000
280.8006850 2 48.9869000
107.8788240 2 13.2096000
15.3439560 2 3.1831000
GE-ECP GEN 28 3
5 ----- f-ul potential -----
-28.0000000 1 318.2167583
-180.9891676 2 61.5370967
-55.0043909 2 13.2986899
-19.7906526 2 3.8985215
-1.8533572 2 1.2137666
5 ----- s-f potential -----
3.0000000 0 205.1886932
65.2262558 1 68.9790278
225.2354522 2 27.9194879
94.0125472 2 8.5481650
29.9415005 2 2.3173734
5 ----- p-f potential -----
5.0000000 0 33.2488002
23.4778157 1 15.7777247
45.0980414 2 14.9260722
56.3326957 2 5.8416394
16.6058640 2 1.8349575
5 ----- d-f potential -----
3.0000000 0 42.0206343
23.7371518 1 19.2096363
56.4792249 2 9.4133917
25.8901835 2 3.3282907
3.0229836 2 0.8522331
AS-ECP GEN 28 3
5 ----- f-ul potential -----
-28.0000000 1 375.4748803
-198.3687357 2 72.6554769
-60.4563798 2 15.9162677
-22.3188274 2 4.6420251
-2.1638290 2 1.4789182
5 ----- s-f potential -----
3.0000000 0 105.8853870
31.8486777 1 62.5951846
200.9958215 2 34.5017431
102.6387604 2 10.3758594
34.1845359 2 2.5379347
5 ----- p-f potential -----
5.0000000 0 37.6471440
24.2505747 1 17.2034665
48.9174963 2 18.9075709
66.5332259 2 6.8153452
19.6577666 2 2.0611853
5 ----- d-f potential -----
3.0000000 0 52.0731335
23.3460712 1 28.0037824
80.7854919 2 14.7051208
40.2681347 2 4.7973194
4.8332790 2 1.1062763
SE-ECP GEN 28 3
5 ----- f-ul potential -----
-28.0000000 1 433.1931336
-214.3841762 2 83.8952157
-65.6918782 2 18.5839139
-24.6153932 2 5.3955286
-2.4481497 2 1.7474326
5 ----- s-f potential -----
3.0000000 0 202.8986193
62.0295390 1 78.3820487
258.8555984 2 35.0753037
118.7800153 2 10.8769543
38.2355279 2 2.8005941
5 ----- p-f potential -----
5.0000000 0 44.3011875
24.7973458 1 20.3874206
63.7575640 2 23.1889948
79.0512831 2 7.9777664
22.9520183 2 2.2988146
5 ----- d-f potential -----
3.0000000 0 73.3628263
22.4705907 1 48.3835618
140.5492887 2 25.6297211
63.5781835 2 7.1705822
7.0753614 2 1.3639538
BR-ECP GEN 28 3
4 ----- f-ul potential -----
-28.0000000 1 213.6143969
-134.9268852 2 41.0585380
-41.9271913 2 8.7086530
-5.9336420 2 2.6074661
4 ----- s-f potential -----
3.0000000 0 54.1980682
27.3430642 1 32.9053558
118.8028847 2 13.6744890
43.4354876 2 3.0341152
5 ----- p-f potential -----
5.0000000 0 54.2563340
25.0504252 1 26.0095593
92.6157463 2 28.2012995
95.8249016 2 9.4341061
26.2684983 2 2.5321764
5 ----- d-f potential -----
3.0000000 0 87.6328721
22.5533557 1 61.7373377
178.1241988 2 32.4385104
76.9924162 2 8.7537199
9.4818270 2 1.6633189
SN-ECP GEN 46 3
5 ----- f-ul potential -----
-0.0665380 0 0.2169021
-29.7469416 1 33.3097182
-61.8307278 2 9.8846832
-18.9410634 2 2.5019593
-2.2384982 2 0.7833323
5 ----- s-f potential -----
2.9482777 0 155.6062293
63.7614718 1 56.5145464
230.5276788 2 22.6583648
85.0713314 2 6.5837080
28.8215644 2 1.5947702
5 ----- p-f potential -----
2.6941946 0 40.4666705
44.8271079 1 13.6218440
57.6223370 2 4.1092688
-44.6853312 2 1.5046137
57.1351815 2 1.3646762
5 ----- d-f potential -----
3.0259297 0 60.1915052
39.5341071 1 20.4961142
68.4686504 2 8.4438328
29.1123764 2 2.6103790
5.8428577 2 0.6501317
SB-ECP GEN 46 3
6 ----- f-ul potential -----
-0.0692261 0 227.2723558
-31.5434712 1 77.1429882
-115.8407306 2 26.0116501
-42.0224212 2 9.1421159
-20.0463938 2 2.9281082
-2.8796028 2 0.9231136
5 ----- s-f potential -----
2.9331303 0 116.0010888
44.1104819 1 59.6755065
228.0198050 2 27.6135849
92.5610162 2 7.8045081
31.2537244 2 1.6934418
5 ----- p-f potential -----
4.9947369 0 27.8050796
38.0223860 1 10.3929685
62.0520654 2 3.6381067
-49.5489389 2 1.9839681
51.3666000 2 1.5546562
5 ----- d-f potential -----
2.9738470 0 83.2183030
41.6495825 1 30.3070501
104.5919562 2 13.2014120
42.3187857 2 3.6961611
7.9413503 2 0.7711144
TE-ECP GEN 46 3
6 ----- f-ul potential -----
-0.0719675 0 285.0323292
-31.3740754 1 75.9105798
-112.9711996 2 26.1827859
-41.9599185 2 9.0635141
-19.1274006 2 2.9543257
-2.2917778 2 0.9169942
5 ----- s-f potential -----
2.9286639 0 188.3327504
68.9626773 1 68.6306921
276.9637063 2 27.4402195
104.4701765 2 7.8835282
34.8384805 2 1.8443362
5 ----- p-f potential -----
4.9732188 0 54.0822795
38.8983634 1 28.5434714
137.3139246 2 16.8660857
69.7370323 2 5.5244176
22.7487178 2 1.4625225
5 ----- d-f potential -----
3.1548778 0 34.5312648
33.1153649 1 11.2699366
210.3056318 2 2.2704361
-321.1963746 2 1.7766992
152.4853001 2 1.4251666
I-ECP GEN 46 3
5 ----- f-ul potential -----
-0.0747621 0 1.0715702
-30.0811224 1 44.1936028
-75.3722721 2 12.9367609
-22.0563758 2 3.1956412
-1.6979585 2 0.8589806
5 ----- s-f potential -----
2.9380036 0 127.9202670
41.2471267 1 78.6211465
287.8680095 2 36.5146237
114.3758506 2 9.9065681
37.6547714 2 1.9420086
5 ----- p-f potential -----
2.2222630 0 13.0035304
39.4090831 1 76.0331404
177.4075002 2 24.1961684
77.9889462 2 6.4053433
25.7547641 2 1.5851786
5 ----- d-f potential -----
7.0524360 0 40.4278108
33.3041635 1 28.9084375
186.9453875 2 15.6268936
71.9688361 2 4.1442856
9.3630657 2 0.9377235
PB-ECP GEN 78 4
6 ----- g-ul potential -----
-0.1789605 0 376.5803786
-54.3972337 1 86.4840014
-199.7061759 2 26.6784276
-79.1223941 2 9.4261986
-24.9869020 2 2.7101719
-4.4397939 2 0.8792031
6 ----- s-g potential -----
2.8115386 0 132.4248796
65.0367205 1 47.2376044
212.7868545 2 17.6312727
72.1053175 2 5.4744712
33.0140940 2 1.2634856
-5.7708461 2 0.7651447
6 ----- p-g potential -----
4.8754911 0 67.8966454
63.9148102 1 24.9898225
148.1064358 2 10.7052939
47.3106301 2 3.2792568
21.0306702 2 0.8452522
-7.0930772 2 0.6416245
6 ----- d-g potential -----
3.2161388 0 68.8336005
55.7386086 1 24.2815874
121.4168351 2 9.4532762
19.3456064 2 2.4788185
15.3675168 2 2.4789161
6.1298724 2 0.5551738
6 ----- f-g potential -----
4.1353682 0 128.1021322
67.5128446 1 54.8029154
258.7373107 2 24.5529308
113.2478264 2 8.1144792
34.1680201 2 1.6931290
-6.5531956 2 0.7670500
BI-ECP GEN 78 4
6 ----- g-ul potential -----
-0.1833520 0 223.3091971
-53.3389492 1 86.4699216
-201.9117841 2 26.8492203
-76.3115295 2 9.3823622
-24.2578468 2 2.7614708
-4.0319700 2 0.9423923
6 ----- s-g potential -----
2.7916510 0 155.9783914
71.8553817 1 54.4591139
252.4327444 2 20.1794558
89.6045109 2 6.1273104
61.1744136 2 1.1805983
-33.0471906 2 0.9932464
6 ----- p-g potential -----
4.8462914 0 74.5091386
65.6883396 1 28.0487647
166.2619673 2 12.0168508
54.1393329 2 3.6914327
28.6204880 2 0.9080824
-12.3452204 2 0.7394617
6 ----- d-g potential -----
3.2183832 0 68.0856679
54.8952681 1 23.7250355
116.5540708 2 9.2437053
69.0760662 2 1.8452292
-72.6410870 2 1.2209859
38.9400055 2 0.8740861
6 ----- f-g potential -----
3.9864075 0 134.3538983
63.0262078 1 51.5812797
92.5259959 2 54.9307284
240.9973672 2 17.0475346
62.1844577 2 3.7702824
-1.7251134 2 0.7670500
$END
Copy Permalink