mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 13:53:29 +01:00
350 lines
10 KiB
Plaintext
350 lines
10 KiB
Plaintext
|
!----------------------------------------------------------------------
|
||
|
|
! Basis Set Exchange
|
||
|
|
! Version 2.1.0+44.g1191679.dirty
|
||
|
|
! https://www.basissetexchange.org
|
||
|
|
!----------------------------------------------------------------------
|
||
|
|
! Basis set: MINI
|
||
|
|
! Description: Huzinaga MINI
|
||
|
|
! Role: orbital
|
||
|
|
! Version: 0 (Data from the Original Basis Set Exchange)
|
||
|
|
!----------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
$DATA
|
||
|
|
|
||
|
|
HYDROGEN
|
||
|
|
S 3
|
||
|
|
1 4.501800 0.070452
|
||
|
|
2 0.681444 0.407826
|
||
|
|
3 0.151398 0.647752
|
||
|
|
|
||
|
|
HELIUM
|
||
|
|
S 3
|
||
|
|
1 13.626736 0.080241
|
||
|
|
2 1.999349 0.409143
|
||
|
|
3 0.382993 0.657278
|
||
|
|
|
||
|
|
LITHIUM
|
||
|
|
S 3
|
||
|
|
1 35.04615 0.073760
|
||
|
|
2 5.201690 0.397471
|
||
|
|
3 1.056240 0.665092
|
||
|
|
S 3
|
||
|
|
1 0.715170 -0.093970
|
||
|
|
2 0.070530 0.570100
|
||
|
|
3 0.027350 0.499750
|
||
|
|
|
||
|
|
BERYLLIUM
|
||
|
|
S 3
|
||
|
|
1 66.953540 0.070200
|
||
|
|
2 9.939290 0.391910
|
||
|
|
3 2.057130 0.669970
|
||
|
|
S 3
|
||
|
|
1 1.912210 -0.082820
|
||
|
|
2 0.161320 0.557553
|
||
|
|
3 0.055240 0.516043
|
||
|
|
|
||
|
|
BORON
|
||
|
|
S 3
|
||
|
|
1 108.43704 0.068651
|
||
|
|
2 16.120560 0.389933
|
||
|
|
3 3.3734300 0.671395
|
||
|
|
S 3
|
||
|
|
1 3.566500 -0.082419
|
||
|
|
2 0.295470 0.559064
|
||
|
|
3 0.098050 0.516795
|
||
|
|
P 3
|
||
|
|
1 2.572072 0.105900
|
||
|
|
2 0.516940 0.457180
|
||
|
|
3 0.123140 0.631861
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 3
|
||
|
|
1 153.17226 0.070740
|
||
|
|
2 23.073030 0.395380
|
||
|
|
3 4.9232900 0.663311
|
||
|
|
S 3
|
||
|
|
1 5.725570 -0.081380
|
||
|
|
2 0.455040 0.574853
|
||
|
|
3 0.147070 0.502413
|
||
|
|
P 3
|
||
|
|
1 4.251310 0.109931
|
||
|
|
2 0.863270 0.462713
|
||
|
|
3 0.201350 0.627514
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 3
|
||
|
|
1 218.36449 0.067870
|
||
|
|
2 32.598890 0.390202
|
||
|
|
3 6.9173900 0.670083
|
||
|
|
S 3
|
||
|
|
1 8.326380 -0.080890
|
||
|
|
2 0.659190 0.567202
|
||
|
|
3 0.210090 0.511092
|
||
|
|
P 3
|
||
|
|
1 6.120350 0.115919
|
||
|
|
2 1.259380 0.469958
|
||
|
|
3 0.291450 0.618448
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 3
|
||
|
|
1 281.86658 0.069060
|
||
|
|
2 42.416000 0.393159
|
||
|
|
3 9.0956200 0.665669
|
||
|
|
S 3
|
||
|
|
1 11.46603 -0.080820
|
||
|
|
2 0.887860 0.582090
|
||
|
|
3 0.278800 0.497160
|
||
|
|
P 3
|
||
|
|
1 8.047240 0.124271
|
||
|
|
2 1.668420 0.476594
|
||
|
|
3 0.372510 0.613044
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 3
|
||
|
|
1 368.37112 0.067040
|
||
|
|
2 55.061060 0.389249
|
||
|
|
3 11.747670 0.670788
|
||
|
|
S 3
|
||
|
|
1 15.15184 -0.080550
|
||
|
|
2 1.151370 0.587729
|
||
|
|
3 0.358110 0.491979
|
||
|
|
P 3
|
||
|
|
1 10.57707 0.126270
|
||
|
|
2 2.194980 0.477948
|
||
|
|
3 0.479370 0.614008
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 3
|
||
|
|
1 456.95285 0.066910
|
||
|
|
2 68.365430 0.389349
|
||
|
|
3 14.619760 0.670518
|
||
|
|
S 3
|
||
|
|
1 19.32719 -0.080250
|
||
|
|
2 1.441820 0.595298
|
||
|
|
3 0.444080 0.484868
|
||
|
|
P 3
|
||
|
|
1 13.35252 0.128840
|
||
|
|
2 2.779470 0.480441
|
||
|
|
3 0.600970 0.611672
|
||
|
|
|
||
|
|
SODIUM
|
||
|
|
S 3
|
||
|
|
1 542.76053 0.068410
|
||
|
|
2 81.959470 0.392092
|
||
|
|
3 17.723770 0.666084
|
||
|
|
S 3
|
||
|
|
1 23.28042 -0.083801
|
||
|
|
2 1.868340 0.582794
|
||
|
|
3 0.623250 0.492474
|
||
|
|
S 3
|
||
|
|
1 0.506730 -0.115762
|
||
|
|
2 0.053510 0.695863
|
||
|
|
3 0.020800 0.381047
|
||
|
|
P 3
|
||
|
|
1 17.83636 0.125710
|
||
|
|
2 3.795690 0.480461
|
||
|
|
3 0.877510 0.602281
|
||
|
|
|
||
|
|
MAGNESIUM
|
||
|
|
S 3
|
||
|
|
1 650.643367 0.068030
|
||
|
|
2 98.370780 0.390738
|
||
|
|
3 21.322490 0.667267
|
||
|
|
S 3
|
||
|
|
1 27.97738 -0.086720
|
||
|
|
2 2.326520 0.585697
|
||
|
|
3 0.818080 0.486497
|
||
|
|
S 3
|
||
|
|
1 0.911340 -0.127651
|
||
|
|
2 0.099400 0.650773
|
||
|
|
3 0.036230 0.436272
|
||
|
|
P 3
|
||
|
|
1 23.21662 0.121460
|
||
|
|
2 5.002220 0.479291
|
||
|
|
3 1.204650 0.598942
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 3
|
||
|
|
1 777.44334 0.066887
|
||
|
|
2 117.23153 0.387768
|
||
|
|
3 25.376297 0.670703
|
||
|
|
S 3
|
||
|
|
1 33.356253 -0.088956
|
||
|
|
2 2.801315 0.601061
|
||
|
|
3 1.022733 0.468786
|
||
|
|
S 3
|
||
|
|
1 1.329188 -0.151389
|
||
|
|
2 0.161663 0.659386
|
||
|
|
3 0.058989 0.438693
|
||
|
|
P 3
|
||
|
|
1 30.56958 0.112353
|
||
|
|
2 6.644701 0.467467
|
||
|
|
3 1.654395 0.609782
|
||
|
|
P 3
|
||
|
|
1 0.299651 0.226433
|
||
|
|
2 0.115848 0.500586
|
||
|
|
3 0.044652 0.396470
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 3
|
||
|
|
1 909.23487 0.066405
|
||
|
|
2 137.12456 0.386222
|
||
|
|
3 29.714810 0.672240
|
||
|
|
S 3
|
||
|
|
1 39.129423 -0.090999
|
||
|
|
2 3.335981 0.611615
|
||
|
|
3 1.251259 0.456860
|
||
|
|
S 3
|
||
|
|
1 1.803101 -0.168733
|
||
|
|
2 0.226389 0.675453
|
||
|
|
3 0.082395 0.429419
|
||
|
|
P 3
|
||
|
|
1 37.881761 0.108753
|
||
|
|
2 8.304598 0.463515
|
||
|
|
3 2.120792 0.611334
|
||
|
|
P 3
|
||
|
|
1 0.447802 0.238913
|
||
|
|
2 0.170838 0.542295
|
||
|
|
3 0.062362 0.345453
|
||
|
|
|
||
|
|
PHOSPHORUS
|
||
|
|
S 3
|
||
|
|
1 1053.2658 0.065865
|
||
|
|
2 158.79044 0.384578
|
||
|
|
3 34.424407 0.673963
|
||
|
|
S 3
|
||
|
|
1 45.450377 -0.092655
|
||
|
|
2 3.899926 0.626513
|
||
|
|
3 1.488507 0.441039
|
||
|
|
S 3
|
||
|
|
1 2.300841 -0.180549
|
||
|
|
2 0.298959 0.680952
|
||
|
|
3 0.108854 0.429142
|
||
|
|
P 3
|
||
|
|
1 46.100019 0.105388
|
||
|
|
2 10.165057 0.459712
|
||
|
|
3 2.644794 0.613714
|
||
|
|
P 3
|
||
|
|
1 0.632686 0.235885
|
||
|
|
2 0.240219 0.554160
|
||
|
|
3 0.086447 0.336530
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 3
|
||
|
|
1 1201.4584 0.065765
|
||
|
|
2 181.39212 0.383948
|
||
|
|
3 39.404795 0.674372
|
||
|
|
S 3
|
||
|
|
1 52.13903 -0.094232
|
||
|
|
2 4.528799 0.635468
|
||
|
|
3 1.754938 0.431506
|
||
|
|
S 3
|
||
|
|
1 2.840437 0.190042
|
||
|
|
2 0.381433 -0.685527
|
||
|
|
3 0.138786 -0.429272
|
||
|
|
P 3
|
||
|
|
1 54.644071 0.103673
|
||
|
|
2 12.122902 0.458190
|
||
|
|
3 3.206504 0.613400
|
||
|
|
P 3
|
||
|
|
1 0.863274 0.229436
|
||
|
|
2 0.318130 0.552960
|
||
|
|
3 0.108679 0.353700
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 3
|
||
|
|
1 1362.0220 0.065544
|
||
|
|
2 205.81110 0.3829187
|
||
|
|
3 44.772167 0.675210
|
||
|
|
S 3
|
||
|
|
1 59.225732 -0.095620
|
||
|
|
2 5.213902 0.641426
|
||
|
|
3 2.047346 0.425153
|
||
|
|
S 3
|
||
|
|
1 3.419712 0.196401
|
||
|
|
2 0.470017 -0.692360
|
||
|
|
3 0.169958 -0.426193
|
||
|
|
P 3
|
||
|
|
1 64.099958 0.101789
|
||
|
|
2 14.287139 0.456107
|
||
|
|
3 3.828135 0.614282
|
||
|
|
P 3
|
||
|
|
1 1.095126 0.235903
|
||
|
|
2 0.396004 0.558066
|
||
|
|
3 0.132176 0.346600
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 3
|
||
|
|
1 1536.9325 0.065159
|
||
|
|
2 232.17765 0.381807
|
||
|
|
3 50.521685 0.676446
|
||
|
|
S 3
|
||
|
|
1 66.933949 -0.096740
|
||
|
|
2 5.918552 0.652749
|
||
|
|
3 2.339342 0.413573
|
||
|
|
S 3
|
||
|
|
1 4.045307 0.200736
|
||
|
|
2 0.565701 -0.696268
|
||
|
|
3 0.204065 -0.424843
|
||
|
|
P 3
|
||
|
|
1 74.352915 0.100079
|
||
|
|
2 16.631346 0.454226
|
||
|
|
3 4.503927 0.615259
|
||
|
|
P 3
|
||
|
|
1 1.357091 0.237276
|
||
|
|
2 0.488113 0.558360
|
||
|
|
3 0.162126 0.346165
|
||
|
|
|
||
|
|
POTASSIUM
|
||
|
|
S 3
|
||
|
|
1 1721.1755 0.064875
|
||
|
|
2 260.01633 0.380859
|
||
|
|
3 56.624554 0.677368
|
||
|
|
S 3
|
||
|
|
1 75.05560 -0.097873
|
||
|
|
2 6.691163 0.659560
|
||
|
|
3 2.667166 0.406529
|
||
|
|
S 3
|
||
|
|
1 4.668937 -0.212930
|
||
|
|
2 0.700013 0.689249
|
||
|
|
3 0.275334 0.433925
|
||
|
|
S 3
|
||
|
|
1 0.252312 -0.152980
|
||
|
|
2 0.037631 0.681728
|
||
|
|
3 0.016218 0.414483
|
||
|
|
P 3
|
||
|
|
1 85.789846 0.098035
|
||
|
|
2 19.254794 0.451041
|
||
|
|
3 5.268624 0.617708
|
||
|
|
P 3
|
||
|
|
1 1.683145 0.238636
|
||
|
|
2 0.625809 0.571057
|
||
|
|
3 0.223898 0.316536
|
||
|
|
|
||
|
|
CALCIUM
|
||
|
|
S 3
|
||
|
|
1 1915.4348 0.064624
|
||
|
|
2 289.53324 0.379838
|
||
|
|
3 63.106352 0.678329
|
||
|
|
S 3
|
||
|
|
1 83.63328 -0.098882
|
||
|
|
2 7.511840 0.666027
|
||
|
|
3 3.014585 0.399912
|
||
|
|
S 3
|
||
|
|
1 5.370754 -0.223531
|
||
|
|
2 0.838380 0.702886
|
||
|
|
3 0.346226 0.423552
|
||
|
|
S 3
|
||
|
|
1 0.429741 -0.179310
|
||
|
|
2 0.062173 0.672879
|
||
|
|
3 0.024948 0.435666
|
||
|
|
P 3
|
||
|
|
1 97.974592 0.096316
|
||
|
|
2 22.067384 0.448108
|
||
|
|
3 6.093876 0.619921
|
||
|
|
P 3
|
||
|
|
1 2.017886 0.245029
|
||
|
|
2 0.766651 0.584385
|
||
|
|
3 0.284319 0.287666
|
||
|
|
$END
|