PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2024-11-05 13:43:51 +01:00
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282cbcb517
QuAcK/basis/cc-pvqz_ecp_bfd
Pierre-Francois Loos 847160ad09 basis
2020-01-17 13:57:03 +01:00

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LITHIUM
S 9
1 0.010125 0.007841
2 0.023437 0.258118
3 0.054251 0.423307
4 0.125581 0.167825
5 0.290697 -0.068332
6 0.672909 -0.119269
7 1.557659 0.007736
8 3.605689 0.003630
9 8.346494 -0.000646
S 1
1 0.024834 1.000000
S 1
1 0.109770 1.000000
S 1
1 0.519693 1.000000
P 9
1 0.018300 -0.005906
2 0.031699 -0.031422
3 0.054908 -0.043628
4 0.095111 -0.016781
5 0.164751 -0.078594
6 0.285379 0.015562
7 0.494330 -0.030830
8 0.856273 0.006185
9 1.483225 -0.008621
P 1
1 0.070662 1.000000
P 1
1 0.115823 1.000000
P 1
1 0.207505 1.000000
D 1
1 0.029817 1.000000
D 1
1 0.089353 1.000000
D 1
1 0.214990 1.000000
F 1
1 0.099930 1.000000
F 1
1 0.240323 1.000000
G 1
1 0.199570 1.000000
NEON
S 9
1 0.205835 0.057514
2 0.391384 0.215776
3 0.744196 0.374799
4 1.415048 0.326313
5 2.690638 0.166383
6 5.116103 -0.039149
7 9.727994 -0.085909
8 18.497256 0.006816
9 35.171534 0.000206
S 1
1 0.399186 1.000000
S 1
1 1.658402 1.000000
S 1
1 2.261159 1.000000
P 9
1 0.121772 0.029943
2 0.238248 0.114200
3 0.466136 0.219618
4 0.912002 0.268864
5 1.784344 0.256932
6 3.491095 0.191378
7 6.830378 0.112176
8 13.363732 0.063317
9 26.146332 0.008057
P 1
1 0.245215 1.000000
P 1
1 0.757342 1.000000
P 1
1 1.938376 1.000000
D 1
1 0.738131 1.000000
D 1
1 2.188751 1.000000
D 1
1 6.170224 1.000000
F 1
1 1.589986 1.000000
F 1
1 4.849402 1.000000
G 1
1 3.228793 1.000000
BORON
S 9
1 0.040569 0.032031
2 0.081044 0.243317
3 0.161898 0.434636
4 0.323418 0.329581
5 0.646080 0.111875
6 1.290648 -0.078699
7 2.578276 -0.098781
8 5.150520 0.016164
9 10.288990 -0.000016
S 1
1 0.082968 1.000000
S 1
1 0.305133 1.000000
S 1
1 0.422217 1.000000
P 9
1 0.029207 0.019909
2 0.058408 0.141775
3 0.116803 0.294463
4 0.233582 0.309028
5 0.467115 0.236378
6 0.934132 0.131317
7 1.868068 0.066454
8 3.735743 0.021248
9 7.470701 0.002837
P 1
1 0.066445 1.000000
P 1
1 0.196614 1.000000
P 1
1 0.447031 1.000000
D 1
1 0.149100 1.000000
D 1
1 0.410733 1.000000
D 1
1 1.142614 1.000000
F 1
1 0.315902 1.000000
F 1
1 0.870011 1.000000
G 1
1 0.710746 1.000000
ALUMINUM
S 9
1 0.045518 0.206193
2 0.100308 0.559887
3 0.221051 0.407852
4 0.487132 -0.041098
5 1.073500 -0.238652
6 2.365686 0.038132
7 5.213294 -0.003935
8 11.488606 0.000470
9 25.317597 -0.000014
S 1
1 0.058688 1.000000
S 1
1 0.150215 1.000000
S 1
1 0.324193 1.000000
P 9
1 0.014848 0.009932
2 0.030967 0.160212
3 0.064586 0.389171
4 0.134700 0.373235
5 0.280932 0.195800
6 0.585913 0.022947
7 1.221985 -0.053293
8 2.548578 0.004846
9 5.315330 -0.000726
P 1
1 0.034866 1.000000
P 1
1 0.403929 1.000000
P 1
1 0.084117 1.000000
D 1
1 0.092392 1.000000
D 1
1 0.245212 1.000000
D 1
1 0.726318 1.000000
F 1
1 0.160909 1.000000
F 1
1 0.409285 1.000000
G 1
1 0.352027 1.000000
MAGNESIUM
S 9
1 0.030975 0.165290
2 0.062959 0.506272
3 0.127970 0.333197
4 0.260111 0.057482
5 0.528700 -0.137614
6 1.074630 -0.135378
7 2.184285 0.048310
8 4.439759 -0.005312
9 9.024217 0.000465
S 1
1 0.023378 1.000000
S 1
1 0.188141 1.000000
S 1
1 0.616205 1.000000
P 9
1 0.047055 1.502038
2 0.083253 -1.433944
3 0.147298 1.318987
4 0.260611 -0.741124
5 0.461094 0.436300
6 0.815803 -0.243798
7 1.443383 0.086774
8 2.553745 -0.028677
9 4.518286 0.006085
P 1
1 0.089167 1.000000
P 1
1 0.209210 1.000000
P 1
1 0.846859 1.000000
D 1
1 0.095526 1.000000
D 1
1 0.734089 1.000000
D 1
1 0.233222 1.000000
F 1
1 0.127025 1.000000
F 1
1 0.304907 1.000000
G 1
1 0.192272 1.000000
NITROGEN
S 9
1 0.098869 0.067266
2 0.211443 0.334290
3 0.452197 0.454257
4 0.967080 0.267861
5 2.068221 0.000248
6 4.423150 -0.132606
7 9.459462 0.014437
8 20.230246 0.000359
9 43.264919 -0.000094
S 1
1 0.135764 1.000000
S 1
1 0.310826 1.000000
S 1
1 1.625001 1.000000
P 9
1 0.073234 0.035758
2 0.145867 0.153945
3 0.290535 0.277656
4 0.578683 0.297676
5 1.152612 0.234403
6 2.295756 0.140321
7 4.572652 0.067219
8 9.107739 0.031594
9 18.140657 0.003301
P 1
1 0.140736 1.000000
P 1
1 0.413103 1.000000
P 1
1 1.020750 1.000000
D 1
1 0.346233 1.000000
D 1
1 1.009895 1.000000
D 1
1 3.028459 1.000000
F 1
1 0.691129 1.000000
F 1
1 2.024747 1.000000
G 1
1 1.357512 1.000000
FLUORINE
S 9
1 0.172723 0.070240
2 0.364875 0.311088
3 0.770795 0.444675
4 1.628295 0.287011
5 3.439757 0.018759
6 7.266451 -0.128608
7 15.350300 0.009104
8 32.427348 0.000810
9 68.502433 -0.000133
S 1
1 0.294345 1.000000
S 1
1 1.048013 1.000000
S 1
1 1.705653 1.000000
P 9
1 0.101001 0.035321
2 0.204414 0.136924
3 0.413707 0.249353
4 0.837289 0.286620
5 1.694565 0.254541
6 3.429580 0.169572
7 6.941026 0.088542
8 14.047737 0.039843
9 28.430799 0.003378
P 1
1 0.205806 1.000000
P 1
1 0.647240 1.000000
P 1
1 1.650688 1.000000
D 1
1 0.587354 1.000000
D 1
1 1.724392 1.000000
D 1
1 4.998085 1.000000
F 1
1 1.178147 1.000000
F 1
1 3.694285 1.000000
G 1
1 2.406583 1.000000
CHLORINE
S 9
1 0.119944 0.148917
2 0.257348 0.503616
3 0.552157 0.523995
4 1.184691 0.013612
5 2.541836 -0.328846
6 5.453681 0.056309
7 11.701243 -0.001301
8 25.105812 -0.000294
9 53.866226 0.000076
S 1
1 0.161594 1.000000
S 1
1 0.440111 1.000000
S 1
1 0.848928 1.000000
P 9
1 0.074374 0.084925
2 0.155084 0.270658
3 0.323378 0.396022
4 0.674303 0.324325
5 1.406043 0.100661
6 2.931855 -0.069802
7 6.113450 -0.000951
8 12.747651 0.001501
9 26.581165 -0.000249
P 1
1 0.111309 1.000000
P 1
1 1.286881 1.000000
P 1
1 0.289403 1.000000
D 1
1 0.253063 1.000000
D 1
1 0.642589 1.000000
D 1
1 1.654717 1.000000
F 1
1 0.448175 1.000000
F 1
1 1.189807 1.000000
G 1
1 0.848307 1.000000
CARBON
S 9
1 0.051344 0.013991
2 0.102619 0.169852
3 0.205100 0.397529
4 0.409924 0.380369
5 0.819297 0.180113
6 1.637494 -0.033512
7 3.272791 -0.121499
8 6.541187 0.015176
9 13.073594 -0.000705
S 1
1 0.109576 1.000000
S 1
1 0.846879 1.000000
S 1
1 0.269659 1.000000
P 9
1 0.029281 0.001787
2 0.058547 0.050426
3 0.117063 0.191634
4 0.234064 0.302667
5 0.468003 0.289868
6 0.935757 0.210979
7 1.871016 0.112024
8 3.741035 0.054425
9 7.480076 0.021931
P 1
1 0.105389 1.000000
P 1
1 0.313254 1.000000
P 1
1 0.804681 1.000000
D 1
1 0.240171 1.000000
D 1
1 0.684884 1.000000
D 1
1 2.013760 1.000000
F 1
1 0.457302 1.000000
F 1
1 1.324930 1.000000
G 1
1 1.034180 1.000000
OXYGEN
S 9
1 0.125346 0.055741
2 0.268022 0.304848
3 0.573098 0.453752
4 1.225429 0.295926
5 2.620277 0.019567
6 5.602818 -0.128627
7 11.980245 0.012024
8 25.616801 0.000407
9 54.775216 -0.000076
S 1
1 0.224380 1.000000
S 1
1 0.843157 1.000000
S 1
1 1.351771 1.000000
P 9
1 0.083598 0.044958
2 0.167017 0.150175
3 0.333673 0.255999
4 0.666627 0.281879
5 1.331816 0.242835
6 2.660761 0.161134
7 5.315785 0.082308
8 10.620108 0.039899
9 21.217318 0.004679
P 1
1 0.148562 1.000000
P 1
1 0.452364 1.000000
P 1
1 1.106737 1.000000
D 1
1 0.455711 1.000000
D 1
1 1.344331 1.000000
D 1
1 4.008867 1.000000
F 1
1 0.876289 1.000000
F 1
1 2.763115 1.000000
G 1
1 1.759081 1.000000
HYDROGEN
S 9
1 0.013000 0.000706
2 0.029900 -0.002119
3 0.068770 0.057693
4 0.158170 0.230695
5 0.363792 0.277612
6 0.836721 0.169833
7 1.924458 0.097443
8 4.426254 0.029966
9 10.180385 -0.000452
S 1
1 0.120599 1.000000
S 1
1 0.404783 1.000000
S 1
1 0.715129 1.000000
P 9
1 0.003000 0.001242
2 0.007800 -0.000913
3 0.020281 -0.000054
4 0.052730 -0.000238
5 0.137097 -0.011530
6 0.356451 -0.018235
7 0.926774 -0.013929
8 2.409612 -0.009395
9 6.264991 -0.000347
P 1
1 0.774536 1.000000
P 1
1 0.263038 1.000000
D 1
1 2.315883 1.000000
D 1
1 0.636656 1.000000
F 1
1 1.130819 1.000000
PHOSPHORUS
S 9
1 0.074718 0.140225
2 0.160834 0.506746
3 0.346202 0.499893
4 0.745215 0.037301
5 1.604109 -0.284591
6 3.452917 0.024766
7 7.432561 0.001798
8 15.998924 -0.000314
9 34.438408 0.000088
S 1
1 0.098851 1.000000
S 1
1 0.255593 1.000000
S 1
1 0.546057 1.000000
P 9
1 0.050242 0.072095
2 0.102391 0.278735
3 0.208669 0.411034
4 0.425256 0.304724
5 0.866651 0.091727
6 1.766191 -0.057060
7 3.599410 -0.005103
8 7.335418 0.000328
9 14.949217 -0.000046
P 1
1 0.074522 1.000000
P 1
1 0.764539 1.000000
P 1
1 0.182211 1.000000
D 1
1 0.186505 1.000000
D 1
1 0.502400 1.000000
D 1
1 1.576445 1.000000
F 1
1 0.280702 1.000000
F 1
1 0.719161 1.000000
G 1
1 0.599144 1.000000
SILICON
S 9
1 0.059887 0.167492
2 0.130108 0.532550
3 0.282668 0.464290
4 0.614115 -0.002322
5 1.334205 -0.268234
6 2.898645 0.031921
7 6.297493 -0.000106
8 13.681707 -0.000145
9 29.724387 0.000067
S 1
1 0.079900 1.000000
S 1
1 0.206024 1.000000
S 1
1 0.435017 1.000000
P 9
1 0.036525 0.078761
2 0.076137 0.308331
3 0.158712 0.417773
4 0.330843 0.281676
5 0.689658 0.069876
6 1.437625 -0.056306
7 2.996797 0.000744
8 6.246966 -0.000259
9 13.022097 -0.000022
P 1
1 0.054575 1.000000
P 1
1 0.599112 1.000000
P 1
1 0.134681 1.000000
D 1
1 0.133118 1.000000
D 1
1 0.350967 1.000000
D 1
1 1.063961 1.000000
F 1
1 0.211319 1.000000
F 1
1 0.535932 1.000000
G 1
1 0.465365 1.000000
ARGON
S 9
1 0.147347 0.155473
2 0.312164 0.494617
3 0.661339 0.526705
4 1.401090 0.021986
5 2.968301 -0.338533
6 6.288539 0.056023
7 13.322677 -0.000115
8 28.224956 -0.000595
9 59.796402 0.000127
S 1
1 0.196024 1.000000
S 1
1 0.540061 1.000000
S 1
1 1.020348 1.000000
P 9
1 0.090580 0.079101
2 0.188085 0.260718
3 0.390548 0.395065
4 0.810953 0.334954
5 1.683902 0.107462
6 3.496535 -0.073657
7 7.260371 -0.001407
8 15.075781 0.001710
9 31.304069 -0.000275
P 1
1 0.140701 1.000000
P 1
1 1.604300 1.000000
P 1
1 0.367738 1.000000
D 1
1 0.304103 1.000000
D 1
1 0.760464 1.000000
D 1
1 1.900944 1.000000
F 1
1 0.583628 1.000000
F 1
1 1.480507 1.000000
G 1
1 1.030824 1.000000
SODIUM
S 9
1 0.013061 0.200118
2 0.030041 0.467652
3 0.069092 0.227738
4 0.158908 -0.061581
5 0.365481 -0.137533
6 0.840589 0.003323
7 1.933315 0.003741
8 4.446533 -0.001117
9 10.226816 0.000244
S 1
1 0.064915 1.000000
S 1
1 1.134458 1.000000
S 1
1 0.771046 1.000000
P 9
1 0.002593 -0.002840
2 0.006741 0.005340
3 0.017525 -0.025936
4 0.045563 -0.053466
5 0.118461 -0.053691
6 0.307987 0.014439
7 0.800738 0.006199
8 2.081847 -0.001026
9 5.412617 0.000168
P 1
1 0.059662 1.000000
P 1
1 0.096714 1.000000
P 1
1 0.552976 1.000000
D 1
1 0.046917 1.000000
D 1
1 0.813868 1.000000
D 1
1 0.127780 1.000000
F 1
1 0.129992 1.000000
F 1
1 0.626429 1.000000
G 1
1 0.588778 1.000000
BERYLLIUM
S 9
1 0.030068 0.025105
2 0.054002 0.178890
3 0.096986 0.263939
4 0.174186 0.435946
5 0.312836 -0.008188
6 0.561850 0.049509
7 1.009077 -0.114576
8 1.812290 -0.067207
9 3.254852 0.017250
S 1
1 0.012287 1.000000
S 1
1 0.175341 1.000000
S 1
1 1.244398 1.000000
P 9
1 0.015064 0.735052
2 0.028584 -0.476214
3 0.054236 0.564806
4 0.102911 -0.108575
5 0.195269 0.233862
6 0.370513 -0.009003
7 0.703030 0.067510
8 1.333967 -0.002868
9 2.531139 0.017869
P 1
1 0.317061 1.000000
P 1
1 1.585739 1.000000
P 1
1 0.108346 1.000000
D 1
1 0.125228 1.000000
D 1
1 0.801065 1.000000
D 1
1 0.301656 1.000000
F 1
1 0.153439 1.000000
F 1
1 0.377536 1.000000
G 1
1 0.338801 1.000000
SULFUR
S 9
1 0.095120 0.140074
2 0.202385 0.490942
3 0.430611 0.515297
4 0.916203 0.050320
5 1.949388 -0.298908
6 4.147674 0.019827
7 8.824926 0.007266
8 18.776623 -0.001602
9 39.950656 0.000271
S 1
1 0.123759 1.000000
S 1
1 0.315587 1.000000
S 1
1 0.651905 1.000000
P 9
1 0.057087 0.081938
2 0.115901 0.251826
3 0.235305 0.376344
4 0.477723 0.320902
5 0.969889 0.143779
6 1.969099 -0.045543
7 3.997726 -0.017191
8 8.116307 0.002580
9 16.477979 -0.000222
P 1
1 0.078717 1.000000
P 1
1 0.202707 1.000000
P 1
1 0.301333 1.000000
D 1
1 0.215701 1.000000
D 1
1 0.560638 1.000000
D 1
1 1.588204 1.000000
F 1
1 0.356554 1.000000
F 1
1 0.961826 1.000000
G 1
1 0.694803 1.000000
HELIUM
S 9
1 0.077786 0.012425
2 0.161528 0.128251
3 0.335425 0.282221
4 0.696535 0.292427
5 1.446408 0.215025
6 3.003576 0.125450
7 6.237154 0.064912
8 12.951926 0.038892
9 26.895662 0.002531
S 1
1 0.937228 1.000000
S 1
1 1.223567 1.000000
S 1
1 0.229163 1.000000
P 8
1 0.228528 -0.000116
2 0.422019 2.116950
3 0.779333 -2.182954
4 1.439180 1.545850
5 2.657706 -0.879477
6 4.907934 0.469710
7 9.063386 -0.224631
8 16.737180 0.098422
P 1
1 3.888767 1.000000
P 1
1 1.015492 1.000000
D 1
1 0.939402 1.000000
D 1
1 3.054371 1.000000
F 1
1 1.021427 1.000000
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