LCPQ/qp2
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cc606ba8f8
qp2/data/basis/cc-pv5z_ecp_bfd
Anthony Scemama cc606ba8f8 Fix 5z_bfd basis
2023-09-25 14:17:00 +02:00

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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 0.056415 1.000000
s 1
1 0.155063 1.000000
s 1
1 0.332041 1.000000
s 1
1 0.725343 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 0.033949 1.000000
p 1
1 0.083154 1.000000
p 1
1 0.251360 1.000000
p 1
1 0.314422 1.000000
d 1
1 0.088651 1.000000
d 1
1 0.241216 1.000000
d 1
1 0.575129 1.000000
d 1
1 0.989127 1.000000
f 1
1 0.148598 1.000000
f 1
1 0.374850 1.000000
f 1
1 0.781006 1.000000
g 1
1 0.259548 1.000000
g 1
1 0.561381 1.000000
h 1
1 0.328731 1.000000
ARSENIC
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 0.189594 1.000000
s 1
1 0.778040 1.000000
s 1
1 0.971266 1.000000
s 1
1 1.979612 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 0.133916 1.000000
p 1
1 0.356186 1.000000
p 1
1 0.833562 1.000000
p 1
1 1.430927 1.000000
d 1
1 0.268113 1.000000
d 1
1 0.697753 1.000000
d 1
1 1.185366 1.000000
d 1
1 2.118102 1.000000
f 1
1 0.422461 1.000000
f 1
1 0.973776 1.000000
f 1
1 2.020616 1.000000
g 1
1 0.695217 1.000000
g 1
1 1.690111 1.000000
h 1
1 1.258944 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 0.012778 1.000000
s 1
1 0.108807 1.000000
s 1
1 0.216157 1.000000
s 1
1 1.207279 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 0.072561 1.000000
p 1
1 0.501715 1.000000
p 1
1 0.184471 1.000000
p 1
1 2.128672 1.000000
d 1
1 0.090175 1.000000
d 1
1 0.743653 1.000000
d 1
1 0.238494 1.000000
d 1
1 0.933001 1.000000
f 1
1 0.129140 1.000000
f 1
1 0.299150 1.000000
f 1
1 0.739023 1.000000
g 1
1 0.316080 1.000000
g 1
1 0.863442 1.000000
h 1
1 0.409080 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 0.070664 1.000000
s 1
1 0.170896 1.000000
s 1
1 0.375720 1.000000
s 1
1 0.614105 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 0.057917 1.000000
p 1
1 0.143772 1.000000
p 1
1 0.436327 1.000000
p 1
1 0.566611 1.000000
d 1
1 0.134838 1.000000
d 1
1 0.380163 1.000000
d 1
1 0.808233 1.000000
d 1
1 1.022256 1.000000
f 1
1 0.272717 1.000000
f 1
1 0.799174 1.000000
f 1
1 1.002171 1.000000
g 1
1 0.486131 1.000000
g 1
1 0.824366 1.000000
h 1
1 0.632779 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 0.152049 1.000000
s 1
1 0.639110 1.000000
s 1
1 0.801438 1.000000
s 1
1 1.671380 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 0.103926 1.000000
p 1
1 0.275582 1.000000
p 1
1 0.667436 1.000000
p 1
1 1.171614 1.000000
d 1
1 0.237419 1.000000
d 1
1 0.729517 1.000000
d 1
1 0.924049 1.000000
d 1
1 1.522182 1.000000
f 1
1 0.335123 1.000000
f 1
1 0.789116 1.000000
f 1
1 1.609975 1.000000
g 1
1 0.576133 1.000000
g 1
1 1.402971 1.000000
h 1
1 1.099609 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 0.098302 1.000000
s 1
1 0.232034 1.000000
s 1
1 0.744448 1.000000
s 1
1 1.009914 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 0.084047 1.000000
p 1
1 0.216618 1.000000
p 1
1 0.576869 1.000000
p 1
1 1.006252 1.000000
d 1
1 0.206619 1.000000
d 1
1 0.606933 1.000000
d 1
1 1.001526 1.000000
d 1
1 1.504882 1.000000
f 1
1 0.400573 1.000000
f 1
1 1.099564 1.000000
f 1
1 1.501091 1.000000
g 1
1 0.797648 1.000000
g 1
1 1.401343 1.000000
h 1
1 1.001703 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 0.191146 1.000000
s 1
1 0.459697 1.000000
s 1
1 1.250265 1.000000
s 1
1 2.542428 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 0.170574 1.000000
p 1
1 0.489019 1.000000
p 1
1 1.505085 1.000000
p 1
1 2.018698 1.000000
d 1
1 0.517711 1.000000
d 1
1 1.523306 1.000000
d 1
1 3.901897 1.000000
d 1
1 5.603581 1.000000
f 1
1 0.981494 1.000000
f 1
1 2.950321 1.000000
f 1
1 4.297889 1.000000
g 1
1 1.638933 1.000000
g 1
1 4.619953 1.000000
h 1
1 2.963127 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 1.324312 1.000000
s 1
1 0.876976 1.000000
s 1
1 0.294075 1.000000
s 1
1 0.116506 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 6.741009 1.000000
p 1
1 2.647340 1.000000
p 1
1 0.893850 1.000000
d 1
1 1.842278 1.000000
d 1
1 2.175208 1.000000
d 1
1 4.285515 1.000000
f 1
1 0.749734 1.000000
f 1
1 1.632074 1.000000
g 1
1 0.623669 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 0.122344 1.000000
s 1
1 0.402892 1.000000
s 1
1 0.715047 1.000000
s 1
1 1.379838 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 0.784765 1.000000
p 1
1 0.173606 1.000000
p 1
1 0.513665 1.000000
d 1
1 2.917388 1.000000
d 1
1 0.466379 1.000000
d 1
1 1.132171 1.000000
f 1
1 1.649608 1.000000
f 1
1 0.793185 1.000000
g 1
1 1.606813 1.000000
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 0.025010 1.000000
s 1
1 0.104917 1.000000
s 1
1 0.670681 1.000000
s 1
1 1.004881 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 0.081041 1.000000
p 1
1 0.138470 1.000000
p 1
1 0.404355 1.000000
p 1
1 0.806184 1.000000
d 1
1 0.065574 1.000000
d 1
1 0.835758 1.000000
d 1
1 0.161784 1.000000
d 1
1 0.986350 1.000000
f 1
1 0.152988 1.000000
f 1
1 0.420698 1.000000
f 1
1 0.856748 1.000000
g 1
1 0.254479 1.000000
g 1
1 0.457496 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 0.023503 1.000000
s 1
1 0.061201 1.000000
s 1
1 0.764885 1.000000
s 1
1 1.054291 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 0.082386 1.000000
p 1
1 0.177931 1.000000
p 1
1 0.385451 1.000000
p 1
1 0.833239 1.000000
d 1
1 0.102058 1.000000
d 1
1 0.815528 1.000000
d 1
1 0.222855 1.000000
d 1
1 0.973775 1.000000
f 1
1 0.141691 1.000000
f 1
1 0.425441 1.000000
f 1
1 0.847636 1.000000
g 1
1 0.171110 1.000000
g 1
1 0.438459 1.000000
h 1
1 0.360937 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 0.063999 1.000000
s 1
1 0.414207 1.000000
s 1
1 0.848058 1.000000
s 1
1 1.097178 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 0.062027 1.000000
p 1
1 0.098643 1.000000
p 1
1 0.404379 1.000000
p 1
1 0.845826 1.000000
d 1
1 0.058125 1.000000
d 1
1 0.824577 1.000000
d 1
1 0.131674 1.000000
d 1
1 0.979694 1.000000
f 1
1 0.112793 1.000000
f 1
1 0.429471 1.000000
f 1
1 0.848460 1.000000
g 1
1 0.285680 1.000000
g 1
1 0.467702 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 0.318678 1.000000
s 1
1 0.830178 1.000000
s 1
1 1.591904 1.000000
s 1
1 2.744999 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 0.218226 1.000000
p 1
1 0.636921 1.000000
p 1
1 1.888191 1.000000
p 1
1 3.020108 1.000000
d 1
1 0.654924 1.000000
d 1
1 1.931502 1.000000
d 1
1 5.027566 1.000000
d 1
1 6.989700 1.000000
f 1
1 1.314297 1.000000
f 1
1 4.065928 1.000000
f 1
1 5.587487 1.000000
g 1
1 2.070925 1.000000
g 1
1 6.073107 1.000000
h 1
1 3.743118 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 0.115320 1.000000
s 1
1 0.286632 1.000000
s 1
1 0.702011 1.000000
s 1
1 1.532221 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 0.120601 1.000000
p 1
1 0.322697 1.000000
p 1
1 0.978538 1.000000
p 1
1 1.272759 1.000000
d 1
1 0.305579 1.000000
d 1
1 0.891436 1.000000
d 1
1 1.542532 1.000000
d 1
1 2.798122 1.000000
f 1
1 0.587676 1.000000
f 1
1 1.592967 1.000000
f 1
1 2.443045 1.000000
g 1
1 1.038637 1.000000
g 1
1 2.842018 1.000000
h 1
1 2.272542 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 0.160664 1.000000
s 1
1 0.384526 1.000000
s 1
1 0.935157 1.000000
s 1
1 1.937532 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 0.130580 1.000000
p 1
1 0.372674 1.000000
p 1
1 1.178227 1.000000
p 1
1 1.589967 1.000000
d 1
1 0.401152 1.000000
d 1
1 1.174596 1.000000
d 1
1 2.823972 1.000000
d 1
1 4.292433 1.000000
f 1
1 0.708666 1.000000
f 1
1 2.006788 1.000000
f 1
1 3.223721 1.000000
g 1
1 1.207657 1.000000
g 1
1 3.584495 1.000000
h 1
1 2.615818 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 0.082092 1.000000
s 1
1 0.195525 1.000000
s 1
1 0.434767 1.000000
s 1
1 1.027573 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 0.074159 1.000000
p 1
1 0.189382 1.000000
p 1
1 0.470798 1.000000
p 1
1 0.815677 1.000000
d 1
1 0.167800 1.000000
d 1
1 0.457307 1.000000
d 1
1 1.021650 1.000000
d 1
1 1.598720 1.000000
f 1
1 0.214751 1.000000
f 1
1 0.482380 1.000000
f 1
1 0.984966 1.000000
g 1
1 0.406484 1.000000
g 1
1 0.924507 1.000000
h 1
1 0.831913 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 0.075500 1.000000
s 1
1 0.196459 1.000000
s 1
1 0.424036 1.000000
s 1
1 0.920486 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 0.048136 1.000000
p 1
1 0.115813 1.000000
p 1
1 0.238594 1.000000
p 1
1 0.496918 1.000000
d 1
1 0.127945 1.000000
d 1
1 0.353096 1.000000
d 1
1 0.805426 1.000000
d 1
1 1.247695 1.000000
f 1
1 0.172876 1.000000
f 1
1 0.402208 1.000000
f 1
1 0.833081 1.000000
g 1
1 0.299885 1.000000
g 1
1 0.647054 1.000000
h 1
1 0.557542 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 0.113918 1.000000
s 1
1 0.282790 1.000000
s 1
1 0.626702 1.000000
s 1
1 1.338226 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 0.079101 1.000000
p 1
1 0.210632 1.000000
p 1
1 0.522537 1.000000
p 1
1 0.924454 1.000000
d 1
1 0.186546 1.000000
d 1
1 0.462328 1.000000
d 1
1 0.955579 1.000000
d 1
1 2.334308 1.000000
f 1
1 0.274343 1.000000
f 1
1 0.661568 1.000000
f 1
1 1.389533 1.000000
g 1
1 0.486698 1.000000
g 1
1 1.166495 1.000000
h 1
1 0.839494 1.000000
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