PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-27 06:43:43 +01:00
Code Releases Activity
05df77ddb8
QuantumPackage/data/basis/aug-cc-pvtz_ecp_bfd
Anthony Scemama 24d9745056 Initial commit
2019-01-25 11:39:31 +01:00

1039 lines
22 KiB
Plaintext
Raw Blame History

ARSENIC
S 9
1 0.079412 0.192043
2 0.178687 0.611682
3 0.402068 0.439261
4 0.904702 -0.110280
5 2.035691 -0.394179
6 4.580555 0.145632
7 10.306811 -0.021379
8 23.191593 0.003205
9 52.183937 -0.000469
S 1
1 0.113088 1.000000
S 1
1 0.540159 1.000000
P 9
1 0.050626 0.105058
2 0.108692 0.361819
3 0.233354 0.452107
4 0.500995 0.231243
5 1.075603 -0.009549
6 2.309248 -0.121767
7 4.957802 0.028648
8 10.644071 -0.002941
9 22.852115 0.000293
P 1
1 0.612326 1.000000
P 1
1 0.100851 1.000000
D 1
1 0.165790 1.000000
D 1
1 0.412063 1.000000
F 1
1 0.425290 1.000000
S 1
1 0.0334070 1.0000000
P 1
1 0.0267990 1.0000000
D 1
1 0.0700000 1.0000000
F 1
1 0.1690000 1.0000000
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 0.026170 1.000000
S 1
1 0.132259 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 0.052959 1.000000
P 1
1 0.110075 1.000000
D 1
1 0.067795 1.000000
D 1
1 0.177140 1.000000
F 1
1 0.180758 1.000000
S 1
1 0.0076000 1.0000000
P 1
1 0.0091000 1.0000000
D 1
1 0.0371000 1.0000000
F 1
1 0.0816000 1.0000000
GERMANIUM
S 9
1 0.066287 0.213230
2 0.150128 0.605570
3 0.340013 0.413442
4 0.770064 -0.106356
5 1.744049 -0.364579
6 3.949940 0.127448
7 8.945864 -0.017166
8 20.260687 0.002454
9 45.886614 -0.000355
S 1
1 0.091049 1.000000
S 1
1 0.445676 1.000000
P 9
1 0.036511 0.098680
2 0.080524 0.372290
3 0.177593 0.443836
4 0.391677 0.232585
5 0.863832 0.000058
6 1.905157 -0.108282
7 4.201772 0.021894
8 9.266892 -0.001911
9 20.437873 0.000181
P 1
1 0.040412 1.000000
P 1
1 0.092450 1.000000
D 1
1 0.130147 1.000000
D 1
1 0.323826 1.000000
F 1
1 0.352814 1.000000
S 1
1 0.0273700 1.0000000
P 1
1 0.0213680 1.0000000
D 1
1 0.0528000 1.0000000
F 1
1 0.1323000 1.0000000
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 0.317767 1.000000
S 1
1 0.534557 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 0.294665 1.000000
P 1
1 0.962126 1.000000
D 1
1 1.134063 1.000000
D 1
1 4.161437 1.000000
F 1
1 2.556751 1.000000
S 1
1 0.1133000 1.0000000
P 1
1 0.0917500 1.0000000
D 1
1 0.3860000 1.0000000
F 1
1 1.0840000 1.0000000
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 0.626026 1.000000
S 1
1 0.092094 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 0.082056 1.000000
P 1
1 0.235016 1.000000
D 1
1 0.207316 1.000000
D 1
1 0.699153 1.000000
F 1
1 0.478872 1.000000
S 1
1 0.0291400 1.0000000
P 1
1 0.0209600 1.0000000
D 1
1 0.0604000 1.0000000
F 1
1 0.1630000 1.0000000
GALLIUM
S 9
1 0.054628 0.253171
2 0.123743 0.598295
3 0.280299 0.356909
4 0.634926 -0.056544
5 1.438218 -0.411266
6 3.257814 0.156079
7 7.379514 -0.025142
8 16.715879 0.004089
9 37.864367 -0.000622
S 1
1 0.069703 1.000000
S 1
1 0.341994 1.000000
P 9
1 0.029207 0.759400
2 0.064420 -0.022059
3 0.142086 0.368252
4 0.313389 0.051142
5 0.691221 0.036655
6 1.524577 -0.078589
7 3.362652 0.017781
8 7.416764 -0.002498
9 16.358632 0.000386
P 1
1 0.027309 1.000000
P 1
1 0.064029 1.000000
D 1
1 0.105092 1.000000
D 1
1 0.266379 1.000000
F 1
1 0.297554 1.000000
S 1
1 0.0143980 1.0000000
P 1
1 0.0193000 1.0000000
D 1
1 0.0387000 1.0000000
F 1
1 0.0980000 1.0000000
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 0.064303 1.000000
S 1
1 0.371009 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 0.035607 1.000000
P 1
1 0.090801 1.000000
D 1
1 0.115540 1.000000
D 1
1 0.359082 1.000000
F 1
1 0.254838 1.000000
S 1
1 0.0221000 1.0000000
P 1
1 0.0146000 1.0000000
D 1
1 0.0356000 1.0000000
F 1
1 0.0858000 1.0000000
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 0.153453 1.000000
S 1
1 0.673960 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 0.126917 1.000000
P 1
1 1.118965 1.000000
D 1
1 0.095734 1.000000
D 1
1 0.274572 1.000000
F 1
1 0.148519 1.000000
S 1
1 0.0129000 1.0000000
P 1
1 0.0074500 1.0000000
D 1
1 0.0468000 1.0000000
F 1
1 0.0940000 1.0000000
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 1.202183 1.000000
S 1
1 0.163243 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 0.170104 1.000000
P 1
1 0.517547 1.000000
D 1
1 0.483567 1.000000
D 1
1 1.712416 1.000000
F 1
1 1.093097 1.000000
S 1
1 0.0576000 1.0000000
P 1
1 0.0491000 1.0000000
D 1
1 0.1510000 1.0000000
F 1
1 0.3640000 1.0000000
BROMINE
S 9
1 0.114626 0.199832
2 0.253024 0.605806
3 0.558520 0.486414
4 1.232866 -0.208964
5 2.721403 -0.328448
6 6.007171 0.118471
7 13.260109 -0.013112
8 29.270100 0.001206
9 64.610234 -0.000121
S 1
1 0.154401 1.000000
S 1
1 0.660618 1.000000
P 9
1 0.067990 0.107992
2 0.145507 0.331860
3 0.311403 0.442871
4 0.666441 0.283256
5 1.426267 -0.026045
6 3.052389 -0.111323
7 6.532494 0.021712
8 13.980353 -0.001188
9 29.919703 0.000022
P 1
1 0.078655 1.000000
P 1
1 0.164043 1.000000
D 1
1 0.234980 1.000000
D 1
1 0.568017 1.000000
F 1
1 0.555711 1.000000
S 1
1 0.0455930 1.0000000
P 1
1 0.0351420 1.0000000
D 1
1 0.1047000 1.0000000
F 1
1 0.2580000 1.0000000
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 2.289795 1.000000
S 1
1 0.327712 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 0.243660 1.000000
P 1
1 0.804181 1.000000
D 1
1 0.900763 1.000000
D 1
1 3.297425 1.000000
F 1
1 1.859274 1.000000
S 1
1 0.0915800 1.0000000
P 1
1 0.0736100 1.0000000
D 1
1 0.2920000 1.0000000
F 1
1 0.7240000 1.0000000
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 0.185613 1.000000
S 1
1 0.991560 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 0.112268 1.000000
P 1
1 0.309583 1.000000
D 1
1 0.352357 1.000000
D 1
1 1.128796 1.000000
F 1
1 0.731999 1.000000
S 1
1 0.0591000 1.0000000
P 1
1 0.0419000 1.0000000
D 1
1 0.1350000 1.0000000
F 1
1 0.3120000 1.0000000
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 0.921552 1.000000
S 1
1 0.132800 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 0.126772 1.000000
P 1
1 0.376742 1.000000
D 1
1 0.329486 1.000000
D 1
1 1.141611 1.000000
F 1
1 0.773485 1.000000
S 1
1 0.0440200 1.0000000
P 1
1 0.0356900 1.0000000
D 1
1 0.1000000 1.0000000
F 1
1 0.2680000 1.0000000
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 1.686633 1.000000
S 1
1 0.237997 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 0.184696 1.000000
P 1
1 0.600621 1.000000
D 1
1 0.669340 1.000000
D 1
1 2.404278 1.000000
F 1
1 1.423104 1.000000
S 1
1 0.0737600 1.0000000
P 1
1 0.0597400 1.0000000
D 1
1 0.2140000 1.0000000
F 1
1 0.5000000 1.0000000
KRYPTON
S 9
1 0.129911 0.183453
2 0.282220 0.596016
3 0.613098 0.506410
4 1.331901 -0.150926
5 2.893437 -0.423611
6 6.285735 0.162644
7 13.655203 -0.023284
8 29.664719 0.003157
9 64.443973 -0.000422
S 1
1 0.179349 1.000000
S 1
1 0.755436 1.000000
P 9
1 0.079314 0.096705
2 0.167216 0.312567
3 0.352539 0.448237
4 0.743252 0.298640
5 1.566988 -0.003641
6 3.303659 -0.138798
7 6.965055 0.029989
8 14.684325 -0.002578
9 30.958748 0.000205
P 1
1 0.094685 1.000000
P 1
1 0.189991 1.000000
D 1
1 0.279731 1.000000
D 1
1 0.675347 1.000000
F 1
1 0.685639 1.000000
S 1
1 0.0519850 1.0000000
P 1
1 0.0400330 1.0000000
D 1
1 0.1257000 1.0000000
F 1
1 0.3280000 1.0000000
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 0.170654 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 0.495357 1.000000
D 1
1 0.955745 1.000000
S 1
1 0.0252600 1.0000000
P 1
1 0.1020000 1.0000000
D 1
1 0.2470000 1.0000000
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 0.115288 1.000000
S 1
1 0.646066 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 0.076568 1.000000
P 1
1 0.200301 1.000000
D 1
1 0.234543 1.000000
D 1
1 0.753299 1.000000
F 1
1 0.468762 1.000000
S 1
1 0.0409000 1.0000000
P 1
1 0.0307000 1.0000000
D 1
1 0.0775000 1.0000000
F 1
1 0.1650000 1.0000000
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 0.090113 1.000000
S 1
1 0.507467 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 0.056148 1.000000
P 1
1 0.146758 1.000000
D 1
1 0.170395 1.000000
D 1
1 0.539756 1.000000
F 1
1 0.352999 1.000000
S 1
1 0.0330000 1.0000000
P 1
1 0.0237000 1.0000000
D 1
1 0.0556000 1.0000000
F 1
1 0.1250000 1.0000000
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 0.228740 1.000000
S 1
1 1.191630 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 0.138338 1.000000
P 1
1 0.380189 1.000000
D 1
1 0.425779 1.000000
D 1
1 1.370859 1.000000
F 1
1 0.929931 1.000000
S 1
1 0.0685000 1.0000000
P 1
1 0.0487000 1.0000000
D 1
1 0.1690000 1.0000000
F 1
1 0.4060000 1.0000000
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 0.067854 1.000000
S 1
1 0.550451 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 0.089406 1.000000
P 1
1 0.619273 1.000000
D 1
1 0.086920 1.000000
D 1
1 0.693014 1.000000
F 1
1 0.132402 1.000000
S 1
1 0.0066500 1.0000000
P 1
1 0.0070000 1.0000000
D 1
1 0.0223000 1.0000000
F 1
1 0.0714000 1.0000000
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 0.060913 1.000000
S 1
1 0.357735 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 0.728274 1.000000
P 1
1 0.165173 1.000000
D 1
1 0.113241 1.000000
D 1
1 0.305198 1.000000
F 1
1 0.272841 1.000000
S 1
1 0.0150300 1.0000000
P 1
1 0.0070600 1.0000000
D 1
1 0.0654000 1.0000000
F 1
1 0.1533000 1.0000000
SELENIUM
S 9
1 0.096883 0.200965
2 0.217674 0.615093
3 0.489067 0.462636
4 1.098828 -0.204179
5 2.468828 -0.307584
6 5.546920 0.109895
7 12.462726 -0.012288
8 28.001040 0.001205
9 62.912258 -0.000132
S 1
1 0.130387 1.000000
S 1
1 0.584755 1.000000
P 9
1 0.056147 0.073504
2 0.122259 0.334692
3 0.266220 0.473323
4 0.579694 0.276571
5 1.262286 -0.032356
6 2.748631 -0.103709
7 5.985152 0.020181
8 13.032685 -0.001095
9 28.378708 0.000019
P 1
1 0.069683 1.000000
P 1
1 0.141231 1.000000
D 1
1 0.195235 1.000000
D 1
1 0.471051 1.000000
F 1
1 0.466246 1.000000
S 1
1 0.0392010 1.0000000
P 1
1 0.0302510 1.0000000
D 1
1 0.0837000 1.0000000
F 1
1 0.1880000 1.0000000
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 0.146642 1.000000
S 1
1 0.792025 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 0.088694 1.000000
P 1
1 0.247967 1.000000
D 1
1 0.292889 1.000000
D 1
1 0.950659 1.000000
F 1
1 0.573218 1.000000
S 1
1 0.0497000 1.0000000
P 1
1 0.0351000 1.0000000
D 1
1 0.1010000 1.0000000
F 1
1 0.2180000 1.0000000
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 0.667868 1.000000
S 1
1 0.224485 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 1.492028 1.000000
D 1
1 1.913792 1.000000
S 1
1 0.0513800 1.0000000
P 1
1 0.1993000 1.0000000
D 1
1 0.4592000 1.0000000
View Git Blame Copy Permalink