PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-04 21:23:56 +01:00
Code Releases Activity
944c41b101
QuantumPackage/data/basis/6-311++g_star_star

711 lines
20 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: 6-311++G**
! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with
! diffuse+polarization on all atoms
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 33.86500 0.0254938
2 5.094790 0.190373
3 1.158790 0.852161
S 1
1 0.325840 1.000000
S 1
1 0.102741 1.000000
S 1
1 0.0360000 1.0000000
P 1
1 0.750 1.000000
LITHIUM
S 6
1 900.4600 0.00228704
2 134.4330 0.0176350
3 30.43650 0.0873434
4 8.626390 0.2809770
5 2.483320 0.6587410
6 0.303179 0.118712
S 3
1 4.868900 0.0933293
2 0.856924 0.9430450
3 0.243227 -0.00279827
S 1
1 0.0635070 1.000000
S 1
1 0.0243683 1.000000
S 1
1 0.0074000 1.0000000
P 3
1 4.868900 0.0327661
2 0.856924 0.1597920
3 0.243227 0.8856670
P 1
1 0.0635070 1.000000
P 1
1 0.0243683 1.000000
P 1
1 0.0074000 1.0000000
D 1
1 0.200 1.000000
BERYLLIUM
S 6
1 1682.800 0.00228574
2 251.7150 0.0175938
3 57.41160 0.0863315
4 16.51710 0.2818350
5 4.853640 0.6405940
6 0.626863 0.1444670
S 3
1 8.309380 0.108621
2 1.740750 0.927301
3 0.485816 -0.00297169
S 1
1 0.163613 1.000000
S 1
1 0.0567285 1.000000
S 1
1 0.0207000 1.0000000
P 3
1 8.309380 0.0361344
2 1.740750 0.216958
3 0.485816 0.841839
P 1
1 0.163613 1.000000
P 1
1 0.0567285 1.000000
P 1
1 0.0207000 1.0000000
D 1
1 0.255 1.000000
BORON
S 6
1 2858.890 0.00215375
2 428.1400 0.0165823
3 97.52820 0.0821870
4 27.96930 0.2766180
5 8.215770 0.6293160
6 1.112780 0.1737700
S 3
1 13.24150 0.117443
2 3.001660 0.918002
3 0.912856 -0.00265105
S 1
1 0.315454 1.000000
S 1
1 0.0988563 1.000000
S 1
1 0.0315000 1.0000000
P 3
1 13.24150 0.0418100
2 3.001660 0.236575
3 0.912856 0.816214
P 1
1 0.315454 1.000000
P 1
1 0.0988563 1.000000
P 1
1 0.0315000 1.0000000
D 1
1 0.401 1.000000
CARBON
S 6
1 4563.240 0.00196665
2 682.0240 0.0152306
3 154.9730 0.0761269
4 44.45530 0.2608010
5 13.02900 0.6164620
6 1.827730 0.2210060
S 3
1 20.96420 0.114660
2 4.803310 0.919999
3 1.459330 -0.00303068
S 1
1 0.4834560 1.000000
S 1
1 0.1455850 1.000000
S 1
1 0.0438000 1.0000000
P 3
1 20.96420 0.0402487
2 4.803310 0.237594
3 1.459330 0.815854
P 1
1 0.4834560 1.000000
P 1
1 0.1455850 1.000000
P 1
1 0.0438000 1.0000000
D 1
1 0.626 1.000000
NITROGEN
S 6
1 6293.480 0.00196979
2 949.0440 0.0149613
3 218.7760 0.0735006
4 63.69160 0.2489370
5 18.82820 0.6024600
6 2.720230 0.2562020
S 3
1 30.63310 0.111906
2 7.026140 0.921666
3 2.112050 -0.00256919
S 1
1 0.684009 1.000000
S 1
1 0.200878 1.000000
S 1
1 0.0639000 1.0000000
P 3
1 30.63310 0.0383119
2 7.026140 0.237403
3 2.112050 0.817592
P 1
1 0.684009 1.000000
P 1
1 0.200878 1.000000
P 1
1 0.0639000 1.0000000
D 1
1 0.913 1.000000
OXYGEN
S 6
1 8588.500 0.00189515
2 1297.230 0.0143859
3 299.2960 0.0707320
4 87.37710 0.2400010
5 25.67890 0.5947970
6 3.740040 0.2808020
S 3
1 42.11750 0.113889
2 9.628370 0.920811
3 2.853320 -0.00327447
S 1
1 0.905661 1.000000
S 1
1 0.255611 1.000000
S 1
1 0.0845000 1.0000000
P 3
1 42.11750 0.0365114
2 9.628370 0.237153
3 2.853320 0.819702
P 1
1 0.905661 1.000000
P 1
1 0.255611 1.000000
P 1
1 0.0845000 1.0000000
D 1
1 1.292 1.000000
FLUORINE
S 6
1 11427.10 0.00180093
2 1722.350 0.0137419
3 395.7460 0.0681334
4 115.1390 0.2333250
5 33.60260 0.5890860
6 4.919010 0.2995050
S 3
1 55.44410 0.114536
2 12.63230 0.920512
3 3.717560 -0.00337804
S 1
1 1.165450 1.000000
S 1
1 0.321892 1.000000
S 1
1 0.1076000 1.0000000
P 3
1 55.44410 0.0354609
2 12.63230 0.237451
3 3.717560 0.820458
P 1
1 1.165450 1.000000
P 1
1 0.321892 1.000000
P 1
1 0.1076000 1.0000000
D 1
1 1.750 1.000000
NEON
S 6
1 13995.70 0.00183276
2 2117.100 0.0138827
3 490.4250 0.0680687
4 143.8330 0.2313280
5 41.92650 0.5858900
6 6.156840 0.3058830
S 3
1 69.12110 0.1191490
2 15.83500 0.9173750
3 4.673260 -0.00405839
S 1
1 1.457560 1.000000
S 1
1 0.397057 1.000000
S 1
1 0.1300000 1.0000000
P 3
1 69.12110 0.0356574
2 15.83500 0.2394770
3 4.673260 0.8184610
P 1
1 1.457560 1.000000
P 1
1 0.397057 1.000000
P 1
1 0.1300000 1.0000000
D 1
1 2.304 1.000000
SODIUM
S 6
1 36166.4 0.001032
2 5372.58 0.008071
3 1213.21 0.042129
4 339.623 0.169789
5 109.553 0.514621
6 38.7773 0.379817
S 3
1 38.7773 0.374762
2 14.5759 0.575769
3 5.26993 0.112933
S 1
1 1.82777 1.000000
S 1
1 0.619948 1.000000
S 1
1 0.057240 1.000000
S 1
1 0.024048 1.000000
S 1
1 0.0076000 1.0000000
P 4
1 144.645 0.011485
2 33.9074 0.082383
3 10.6285 0.319658
4 3.82389 0.701295
P 2
1 1.44429 0.638506
2 0.552621 0.425365
P 1
1 0.188720 1.000000
P 1
1 0.046501 1.000000
P 1
1 0.016285 1.000000
P 1
1 0.0076000 1.0000000
D 1
1 0.1750000 1.0000000
MAGNESIUM
S 6
1 43866.5 0.000918
2 6605.37 0.007047
3 1513.26 0.035941
4 432.317 0.141461
5 142.149 0.426764
6 51.3983 0.497975
S 3
1 51.3983 0.251355
2 19.9196 0.618671
3 8.02474 0.188417
S 1
1 2.50817 1.000000
S 1
1 0.871531 1.000000
S 1
1 0.108188 1.000000
S 1
1 0.040130 1.000000
S 1
1 0.0146000 1.0000000
P 4
1 193.854 0.010188
2 45.4420 0.075360
3 14.1864 0.307419
4 5.05751 0.717575
P 2
1 1.888610 0.667339
2 0.722652 0.394649
P 1
1 0.236417 1.000000
P 1
1 0.093358 1.000000
P 1
1 0.034809 1.000000
P 1
1 0.0146000 1.0000000
D 1
1 0.1750000 1.0000000
ALUMINUM
S 6
1 54866.489 0.000839
2 8211.7665 0.006527
3 1866.1761 0.033666
4 531.12934 0.132902
5 175.11797 0.401266
6 64.005500 0.531338
S 3
1 64.005500 0.202305
2 25.292507 0.624790
3 10.534910 0.227439
S 1
1 3.2067110 1.000000
S 1
1 1.152555 1.000000
S 1
1 0.1766780 1.000000
S 1
1 0.0652370 1.000000
S 1
1 0.0318000 1.0000000
P 4
1 259.28362 0.009448
2 61.076870 0.070974
3 19.303237 0.295636
4 7.0108820 0.728219
P 2
1 2.6738650 0.644467
2 1.0365960 0.417413
P 1
1 0.3168190 1.000000
P 1
1 0.1142570 1.000000
P 1
1 0.041397 1.000000
P 1
1 0.0318000 1.0000000
D 1
1 0.3250000 1.0000000
SILICON
S 6
1 69379.230 0.000757
2 10354.940 0.005932
3 2333.8796 0.031088
4 657.14295 0.124967
5 214.30113 0.386897
6 77.629168 0.554888
S 3
1 77.629168 0.177881
2 30.630807 0.627765
3 12.801295 0.247623
S 1
1 3.9268660 1.000000
S 1
1 1.4523430 1.000000
S 1
1 0.256234 1.000000
S 1
1 0.094279 1.000000
S 1
1 0.0331000 1.0000000
P 4
1 335.48319 0.008866
2 78.900366 0.068299
3 24.988150 0.290958
4 9.2197110 0.732117
P 2
1 3.6211400 0.619879
2 1.4513100 0.439148
P 1
1 0.504977 1.000000
P 1
1 0.186317 1.000000
P 1
1 0.065432 1.000000
P 1
1 0.0331000 1.0000000
D 1
1 0.4500000 1.0000000
PHOSPHORUS
S 6
1 77492.4 0.000781
2 11605.8 0.006068
3 2645.96 0.031160
4 754.976 0.123431
5 248.755 0.378209
6 91.1565 0.563262
S 3
1 91.1565 0.160255
2 36.2257 0.627647
3 15.2113 0.263849
S 1
1 4.79417 1.000000
S 1
1 1.80793 1.000000
S 1
1 0.356816 1.000000
S 1
1 0.114783 1.000000
S 1
1 0.0348000 1.0000000
P 4
1 384.843 0.009206
2 90.5521 0.069874
3 29.1339 0.292470
4 10.8862 0.728103
P 2
1 4.35259 0.628349
2 1.77706 0.428044
P 1
1 0.697005 1.000000
P 1
1 0.253532 1.000000
P 1
1 0.068493 1.000000
P 1
1 0.0348000 1.0000000
D 1
1 0.5500000 1.0000000
SULFUR
S 6
1 93413.4 0.000743
2 13961.7 0.005793
3 3169.91 0.029954
4 902.456 0.119028
5 297.158 0.368432
6 108.702 0.577299
S 3
1 108.702 0.143186
2 43.1553 0.624465
3 18.1079 0.283366
S 1
1 5.56009 1.000000
S 1
1 2.13183 1.000000
S 1
1 0.420403 1.000000
S 1
1 0.136045 1.000000
S 1
1 0.0405000 1.0000000
P 4
1 495.040 0.008309
2 117.221 0.064024
3 37.7749 0.277614
4 14.0584 0.745076
P 2
1 5.56574 0.613712
2 2.26297 0.443818
P 1
1 0.807994 1.000000
P 1
1 0.277460 1.000000
P 1
1 0.077141 1.000000
P 1
1 0.0405000 1.0000000
D 1
1 0.6500000 1.0000000
CHLORINE
S 6
1 105819.0 0.000738
2 15872.00 0.005718
3 3619.650 0.029495
4 1030.800 0.117286
5 339.9080 0.362949
6 124.5380 0.584149
S 3
1 124.5380 0.134177
2 49.51350 0.624250
3 20.80560 0.291756
S 1
1 6.583460 1.000000
S 1
1 2.564680 1.000000
S 1
1 0.559763 1.000000
S 1
1 0.183273 1.000000
S 1
1 0.0483000 1.0000000
P 5
1 589.7760 0.002391
2 139.8490 0.018504
3 45.14130 0.081377
4 16.87330 0.221552
5 6.741100 0.772569
P 2
1 6.741100 -1.572244
2 2.771520 0.992389
P 1
1 1.023870 1.000000
P 1
1 0.381368 1.000000
P 1
1 0.109437 1.000000
P 1
1 0.0483000 1.0000000
D 1
1 0.7500000 1.0000000
ARGON
S 6
1 118022.38 0.000747
2 17683.541 0.005790
3 4027.7657 0.029919
4 1145.3977 0.119206
5 377.16375 0.369028
6 138.15969 0.576459
S 3
1 138.15969 0.143927
2 54.989117 0.622938
3 23.170667 0.283964
S 1
1 7.3778600 1.000000
S 1
1 2.9236880 1.000000
S 1
1 0.6504050 1.000000
S 1
1 0.2328250 1.000000
S 1
1 0.0600000 1.0000000
P 5
1 663.06201 0.003082
2 157.09281 0.024165
3 50.231100 0.108223
4 18.635345 0.294192
5 7.4465370 0.687862
P 2
1 7.4465370 -0.1214482
2 3.0956980 0.1632370
P 1
1 1.1064630 1.000000
P 1
1 0.4156010 1.000000
P 1
1 0.1454490 1.000000
P 1
1 0.0600000 1.0000000
D 1
1 0.8500000 1.0000000
POTASSIUM
S 6
1 182594. 0.000227747
2 27369.0 0.00176640
3 6229.17 0.00919497
4 1764.58 0.03745510
5 577.051 0.12204500
6 210.249 0.29899000
S 2
1 82.6178 0.405147
2 33.2332 0.292532
S 1
1 8.10649 1.000000
S 1
1 3.33403 1.000000
S 1
1 0.845544 1.000000
S 1
1 0.3282160 1.000000
S 1
1 0.0364035 1.000000
S 1
1 0.0176463 1.000000
S 1
1 0.0047000 1.0000000
P 3
1 891.054 0.00218429
2 211.016 0.0175891
3 67.6714 0.0817775
P 3
1 25.2715 0.245656
2 10.1390 0.433984
3 4.20186 0.362377
P 1
1 1.62507 1.000000
P 1
1 0.64377 1.000000
P 1
1 0.24613 1.000000
P 1
1 0.04544 1.000000
P 1
1 0.01616 1.000000
P 1
1 0.0047000 1.0000000
D 3
1 13.37 0.0316016
2 3.421 0.156879
3 1.063 0.390582
D 1
1 0.229000 1.000000
CALCIUM
S 6
1 202699. 0.000222964
2 30382.5 0.00172932
3 6915.08 0.00900226
4 1959.02 0.0366699
5 640.936 0.119410
6 233.977 0.291825
S 2
1 92.2892 0.404415
2 37.2545 0.296313
S 1
1 9.13198 1.000000
S 1
1 3.81779 1.000000
S 1
1 1.04935 1.000000
S 1
1 0.428660 1.000000
S 1
1 0.0628226 1.000000
S 1
1 0.0260162 1.000000
S 1
1 0.0071000 1.0000000
P 3
1 1019.76 0.00205986
2 241.596 0.01665010
3 77.6370 0.07776460
P 3
1 29.1154 0.241806
2 11.7626 0.432578
3 4.92289 0.367325
P 1
1 1.90645 1.000000
P 1
1 0.73690 1.000000
P 1
1 0.27642 1.000000
P 1
1 0.06027 1.000000
P 1
1 0.01791 1.000000
P 1
1 0.0071000 1.0000000
D 3
1 15.08 0.0368947
2 3.926 0.1778200
3 1.233 0.4255130
D 1
1 0.260000 1.000000
$END
Copy Permalink