LCPQ/qp2
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Add ccECP data

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This commit is contained in:
Anthony Scemama 2020-05-07 01:16:13 +02:00
parent 7aa00c1fc3
commit 398b7a2d32
17 changed files with 35140 additions and 2651 deletions
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1311
data/basis/aug-cc-pv5z_ecp_ncsu → data/basis/aug-cc-pcv5z_ecp_ccecp
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File diff suppressed because it is too large Load Diff

835
data/basis/aug-cc-pvdz_ecp_ncsu → data/basis/aug-cc-pcvdz_ecp_ccecp
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@ -1,519 +1,190 @@
HYDROGEN POTASSIUM
S 8 S 13
1 23.843185 0.00411490 1 33.190598 0.00093460
2 10.212443 0.01046440 2 17.266513 -0.01746080
3 4.374164 0.02801110 3 8.982438 0.15299840
4 1.873529 0.07588620 4 4.672871 -0.34050680
5 0.802465 0.18210620 5 2.430935 -0.22863440
6 0.343709 0.34852140 6 1.264628 0.22672980
7 0.147217 0.37823130 7 0.657889 0.54910420
8 0.063055 0.11642410 8 0.342249 0.42310450
9 0.178046 0.09104080
10 0.092623 0.00345520
11 0.048185 -0.00028370
12 0.025067 0.00055460
13 0.013040 0.00000310
S 13
1 33.190598 -0.00013550
2 17.266513 0.00327580
3 8.982438 -0.03127550
4 4.672871 0.07304500
5 2.430935 0.04905170
6 1.264628 -0.05320270
7 0.657889 -0.13678160
8 0.342249 -0.16629980
9 0.178046 -0.15469740
10 0.092623 0.00178980
11 0.048185 0.40887000
12 0.025067 0.56715150
13 0.013040 0.18420760
P 12
1 25.955983 0.00005310
2 12.863527 0.00359740
3 6.375036 -0.04058580
4 3.159405 -0.04220760
5 1.565770 0.20965770
6 0.775980 0.39509450
7 0.384568 0.37504360
8 0.190588 0.15682480
9 0.094453 0.01966940
10 0.046810 0.00125380
11 0.023199 0.00029050
12 0.011497 -0.00000980
P 12
1 25.955983 -0.00001130
2 12.863527 -0.00050130
3 6.375036 0.00601080
4 3.159405 0.00570550
5 1.565770 -0.03288980
6 0.775980 -0.05912520
7 0.384568 -0.06798030
8 0.190588 -0.04852530
9 0.094453 0.02182800
10 0.046810 0.27827650
11 0.023199 0.48640440
12 0.011497 0.31832720
D 11
1 25.002828 0.00002860
2 10.959775 -0.00030190
3 4.804124 0.00482980
4 2.105846 0.01402200
5 0.923080 0.02589140
6 0.404624 0.03605440
7 0.177364 0.04862730
8 0.077746 0.10242950
9 0.034079 0.28114010
10 0.014938 0.51238900
11 0.006548 0.25265610
S 1 S 1
1 0.040680 1.00000000 1 0.910504 1.00000000
S 1 S 1
1 0.139013 1.00000000 1 0.538624 1.00000000
S 1
1 0.051786 1.00000000
S 1
1 0.019252 1.00000000
S 1
1 0.009626 1.00000000
P 1 P 1
1 0.166430 1.00000000 1 0.479550 1.00000000
P 1 P 1
1 0.740212 1.00000000 1 0.234482 1.00000000
P 1
1 0.027763 1.00000000
P 1
1 0.012100 1.00000000
P 1
1 0.006050 1.00000000
D 1
1 1.034207 1.00000000
D 1
1 0.013386 1.00000000
D 1
1 0.006693 1.00000000
SODIUM CALCIUM
S 12 S 13
1 50.364926 -0.00144900 1 38.909972 0.00094450
2 24.480199 -0.00059000 2 20.573489 -0.01770900
3 11.898760 -0.11881800 3 10.878148 0.14349340
4 5.783470 -0.01085600 4 5.751777 -0.28035140
5 2.811093 0.25078300 5 3.041228 -0.28847700
6 1.366350 0.44727600 6 1.608037 0.17248640
7 0.664123 0.34725400 7 0.850243 0.55290080
8 0.322801 0.08065200 8 0.449563 0.46769880
9 0.156900 0.00120800 9 0.237704 0.09929150
10 0.076262 0.00040900 10 0.125685 0.00665130
11 0.037068 0.00011200 11 0.066456 -0.00192570
12 0.018017 0.00007200 12 0.035138 0.00096120
S 12 13 0.018579 -0.00024390
1 50.364926 0.00021200 S 13
2 24.480199 0.00037900 1 38.909972 -0.00018310
3 11.898760 0.01958200 2 20.573489 0.00425520
4 5.783470 0.00062300 3 10.878148 -0.03727720
5 2.811093 -0.04578100 4 5.751777 0.07704740
6 1.366350 -0.08872800 5 3.041228 0.07822310
7 0.664123 -0.11295200 6 1.608037 -0.05175260
8 0.322801 -0.10839600 7 0.850243 -0.17462310
9 0.156900 0.00990100 8 0.449563 -0.25326320
10 0.076262 0.35541800 9 0.237704 -0.16061050
11 0.037068 0.56145100 10 0.125685 0.12654760
12 0.018017 0.19899800 11 0.066456 0.46487670
S 1 12 0.035138 0.47840060
1 0.073591 1.00000000 13 0.018579 0.15642960
S 1 P 12
1 0.036796 1.00000000 1 31.519451 -0.00013110
P 12 2 15.831494 0.00581110
1 77.769943 0.00005400 3 7.951795 -0.04461000
2 42.060816 -0.00001600 4 3.994003 -0.04239180
3 22.748020 0.01257100 5 2.006096 0.18028850
4 12.302957 0.07960100 6 1.007616 0.40747440
5 6.653887 0.14044200 7 0.506102 0.38646720
6 3.598664 0.21214100 8 0.254203 0.15452190
7 1.946289 0.26179900 9 0.127681 0.01706770
8 1.052624 0.25582000 10 0.064131 0.00315970
9 0.569297 0.18035900 11 0.032211 -0.00022470
10 0.307897 0.07216500 12 0.016179 0.00016830
11 0.166522 0.01066300 P 12
12 0.090061 0.00153800 1 31.519451 0.00002060
P 12 2 15.831494 -0.00124550
1 77.769943 -0.00065600 3 7.951795 0.01011140
2 42.060816 0.00313700 4 3.994003 0.00894270
3 22.748020 -0.01100400 5 2.006096 -0.04458680
4 12.302957 0.00937600 6 1.007616 -0.09627520
5 6.653887 -0.06647900 7 0.506102 -0.11300730
6 3.598664 0.05895900 8 0.254203 -0.06533320
7 1.946289 -0.22105000 9 0.127681 0.14680910
8 1.052624 0.30349100 10 0.064131 0.44119800
9 0.569297 -0.67170500 11 0.032211 0.42763180
10 0.307897 1.06436000 12 0.016179 0.12519670
11 0.166522 -1.53048900 D 11
12 0.090061 1.84316700 1 28.997930 0.00227830
P 1 2 13.712713 0.01197270
1 0.063647 1.00000000 3 6.484549 0.02273230
P 1 4 3.066452 0.06997740
1 0.031823 1.00000000 5 1.450082 0.12588700
D 1 6 0.685723 0.17597110
1 0.093145 1.00000000 7 0.324269 0.20962750
D 1 8 0.153342 0.25661550
1 0.046573 1.00000000 9 0.072513 0.28874140
10 0.034291 0.22477940
MAGNESIUM 11 0.016216 0.08294810
S 12 S 1
1 63.931893 -0.00079400 1 1.383790 1.00000000
2 31.602596 0.00747900 S 1
3 15.621687 -0.13624600 1 0.701508 1.00000000
4 7.722059 -0.03203300 S 1
5 3.817142 0.21682300 1 0.066369 1.00000000
6 1.886877 0.45136400 S 1
7 0.932714 0.37759900 1 0.026432 1.00000000
8 0.461056 0.09431900 S 1
9 0.227908 0.00170300 1 0.006700 1.00000000
10 0.112659 0.00048500 P 1
11 0.055689 -0.00015100 1 0.563426 1.00000000
12 0.027528 0.00003100 P 1
S 12 1 0.261483 1.00000000
1 63.931893 0.00010600 P 1
2 31.602596 -0.00108600 1 0.076223 1.00000000
3 15.621687 0.02867600 P 1
4 7.722059 0.00578100 1 0.027633 1.00000000
5 3.817142 -0.05065300 P 1
6 1.886877 -0.11687700 1 0.005400 1.00000000
7 0.932714 -0.16512100 D 1
8 0.461056 -0.11801600 1 1.493098 1.00000000
9 0.227908 0.10836500 D 1
10 0.112659 0.41475500 1 0.050522 1.00000000
11 0.055689 0.47763300 D 1
12 0.027528 0.17347600 1 0.008800 1.00000000
S 1
1 0.041150 1.00000000
S 1
1 0.020575 1.00000000
P 12
1 28.231094 0.01131700
2 14.891993 0.08703900
3 7.855575 0.16268300
4 4.143841 0.24138600
5 2.185889 0.29006400
6 1.153064 0.25299100
7 0.608245 0.13309700
8 0.320851 0.02894100
9 0.169250 0.00320900
10 0.089280 0.00026800
11 0.047095 0.00025700
12 0.024843 -0.00003700
P 12
1 28.231094 -0.00182200
2 14.891993 -0.01360300
3 7.855575 -0.02570000
4 4.143841 -0.03907600
5 2.185889 -0.04877900
6 1.153064 -0.04599000
7 0.608245 -0.03165800
8 0.320851 0.04917800
9 0.169250 0.18690900
10 0.089280 0.37939600
11 0.047095 0.33543100
12 0.024843 0.18405800
P 1
1 0.038365 1.00000000
P 1
1 0.019183 1.00000000
D 1
1 0.196017 1.00000000
D 1
1 0.098008 1.00000000
ALUMINUM
S 12
1 78.990577 -0.00048100
2 39.484884 0.01309500
3 19.737241 -0.14615300
4 9.866021 -0.04520600
5 4.931711 0.19070800
6 2.465206 0.45320700
7 1.232278 0.39882400
8 0.615977 0.10364800
9 0.307907 0.00224700
10 0.153913 0.00079000
11 0.076936 -0.00014000
12 0.038458 0.00006400
S 12
1 78.990577 0.00002400
2 39.484884 -0.00262700
3 19.737241 0.03694800
4 9.866021 0.01070500
5 4.931711 -0.05334200
6 2.465206 -0.14418800
7 1.232278 -0.21396900
8 0.615977 -0.12558500
9 0.307907 0.19397000
10 0.153913 0.48467400
11 0.076936 0.41941400
12 0.038458 0.11043000
S 1
1 0.062950 1.00000000
S 1
1 0.030399 1.00000000
P 12
1 33.993368 0.01190800
2 17.617051 0.09748500
3 9.130030 0.18047400
4 4.731635 0.26552200
5 2.452168 0.30797700
6 1.270835 0.23506100
7 0.658610 0.08963100
8 0.341324 0.01108300
9 0.176891 0.00157700
10 0.091674 0.00000700
11 0.047510 0.00021500
12 0.024622 -0.00002200
P 12
1 33.993368 -0.00218300
2 17.617051 -0.01736200
3 9.130030 -0.03229200
4 4.731635 -0.04981000
5 2.452168 -0.05992600
6 1.270835 -0.05255300
7 0.658610 0.00198900
8 0.341324 0.13005200
9 0.176891 0.28008900
10 0.091674 0.37433900
11 0.047510 0.27285700
12 0.024622 0.08514500
P 1
1 0.053015 1.00000000
P 1
1 0.014456 1.00000000
D 1
1 0.189387 1.00000000
D 1
1 0.053602 1.00000000
SILICON
S 12
1 96.651837 -0.00044000
2 48.652547 0.01867100
3 24.490692 -0.15435300
4 12.328111 -0.05773800
5 6.205717 0.16808700
6 3.123831 0.45342800
7 1.572472 0.41767500
8 0.791550 0.11190100
9 0.398450 0.00333700
10 0.200572 0.00099500
11 0.100964 -0.00003800
12 0.050823 0.00006900
S 12
1 96.651837 -0.00000400
2 48.652547 -0.00442100
3 24.490692 0.04336200
4 12.328111 0.01585300
5 6.205717 -0.05170600
6 3.123831 -0.16289500
7 1.572472 -0.25021800
8 0.791550 -0.12421600
9 0.398450 0.24632500
10 0.200572 0.50589900
11 0.100964 0.38631400
12 0.050823 0.08770100
S 1
1 0.086279 1.00000000
S 1
1 0.052598 1.00000000
P 12
1 40.315996 0.01293800
2 21.171265 0.09812900
3 11.117733 0.17932400
4 5.838290 0.26388600
5 3.065879 0.30927200
6 1.609995 0.23274800
7 0.845462 0.08590000
8 0.443980 0.01026000
9 0.233149 0.00156000
10 0.122434 -0.00000300
11 0.064294 0.00023200
12 0.033763 -0.00002300
P 12
1 40.315996 0.00283300
2 21.171265 0.02086900
3 11.117733 0.03823600
4 5.838290 0.05967900
5 3.065879 0.07277600
6 1.609995 0.06112900
7 0.845462 -0.01677600
8 0.443980 -0.17225900
9 0.233149 -0.32119600
10 0.122434 -0.36282800
11 0.064294 -0.22078900
12 0.033763 -0.05515200
P 1
1 0.079370 1.00000000
P 1
1 0.025699 1.00000000
D 1
1 0.274454 1.00000000
D 1
1 0.082112 1.00000000
PHOSPHORUS
S 12
1 269.443884 0.00005500
2 127.601401 -0.00062400
3 60.428603 0.01940000
4 28.617367 -0.16550900
5 13.552418 -0.05426500
6 6.418062 0.25444000
7 3.039422 0.54966100
8 1.439389 0.32228500
9 0.681656 0.02663200
10 0.322814 0.00420300
11 0.152876 -0.00123300
12 0.072398 0.00049700
S 12
1 269.443884 0.00001800
2 127.601401 -0.00002600
3 60.428603 -0.00493300
4 28.617367 0.05012000
5 13.552418 0.01580100
6 6.418062 -0.08446300
7 3.039422 -0.24674200
8 1.439389 -0.27632600
9 0.681656 0.10027400
10 0.322814 0.51720100
11 0.152876 0.47975800
12 0.072398 0.12409900
S 1
1 0.111116 1.00000000
S 1
1 0.070425 1.00000000
P 12
1 48.154282 0.01288400
2 25.406431 0.09709500
3 13.404555 0.17821500
4 7.072308 0.26596400
5 3.731384 0.31293300
6 1.968696 0.23068600
7 1.038693 0.08048900
8 0.548020 0.00908500
9 0.289138 0.00124800
10 0.152550 -0.00006600
11 0.080486 0.00012900
12 0.042465 -0.00002900
P 12
1 48.154282 -0.00315200
2 25.406431 -0.02300600
3 13.404555 -0.04239800
4 7.072308 -0.06747700
5 3.731384 -0.08295200
6 1.968696 -0.06602600
7 1.038693 0.03446800
8 0.548020 0.20901800
9 0.289138 0.34717900
10 0.152550 0.34480600
11 0.080486 0.18173100
12 0.042465 0.03664900
P 1
1 0.110006 1.00000000
P 1
1 0.032651 1.00000000
D 1
1 0.373518 1.00000000
D 1
1 0.111363 1.00000000
SULFUR
S 12
1 306.317903 0.00006400
2 146.602801 -0.00078500
3 70.163647 0.02247100
4 33.580104 -0.16987100
5 16.071334 -0.06189700
6 7.691691 0.24003900
7 3.681219 0.55164900
8 1.761820 0.33438600
9 0.843202 0.03132300
10 0.403554 0.00443600
11 0.193140 -0.00101500
12 0.092436 0.00050700
S 12
1 306.317903 0.00002100
2 146.602801 -0.00000400
3 70.163647 -0.00611900
4 33.580104 0.05447100
5 16.071334 0.01934400
6 7.691691 -0.08383900
7 3.681219 -0.26532200
8 1.761820 -0.29306500
9 0.843202 0.11373000
10 0.403554 0.52928200
11 0.193140 0.46625400
12 0.092436 0.12580000
S 1
1 0.138193 1.00000000
S 1
1 0.091639 1.00000000
P 12
1 55.148271 0.01344700
2 29.056588 0.10167000
3 15.309371 0.18519200
4 8.066220 0.27583600
5 4.249940 0.31707300
6 2.239213 0.21706600
7 1.179799 0.06576500
8 0.621614 0.00651700
9 0.327517 0.00111100
10 0.172562 0.00022200
11 0.090920 0.00018100
12 0.047904 0.00000800
P 12
1 55.148271 0.00354200
2 29.056588 0.02579700
3 15.309371 0.04726000
4 8.066220 0.07559400
5 4.249940 0.09198000
6 2.239213 0.06206700
7 1.179799 -0.07125300
8 0.621614 -0.25020600
9 0.327517 -0.34929500
10 0.172562 -0.31270000
11 0.090920 -0.15589800
12 0.047904 -0.03041800
P 1
1 0.132347 1.00000000
P 1
1 0.043576 1.00000000
D 1
1 0.480399 1.00000000
D 1
1 0.145431 1.00000000
CHLORINE
S 10
1 15.583847 0.002501
2 8.858485 -0.010046
3 5.035519 0.085810
4 2.862391 -0.290136
5 1.627098 -0.140314
6 0.924908 0.146839
7 0.525755 0.392484
8 0.298860 0.425061
9 0.169884 0.227195
10 0.096569 0.059828
S 1
1 0.648040 1.000000
S 1
1 0.151979 1.000000
P 10
1 7.682894 -0.004609
2 4.507558 -0.001798
3 2.644587 -0.068614
4 1.551581 0.062352
5 0.910313 0.166337
6 0.534081 0.282292
7 0.313346 0.275967
8 0.183840 0.241328
9 0.107859 0.110223
10 0.063281 0.040289
P 1
1 0.633351 1.000000
P 1
1 0.405005 1.000000
D 1
1 0.633222 1.000000
D 1
1 0.211734 1.000000
ARGON
S 12
1 400.805381 0.00009200
2 194.251428 -0.00125400
3 94.144487 0.02887900
4 45.627384 -0.17710600
5 22.113437 -0.07716500
6 10.717338 0.21018700
7 5.194187 0.55436900
8 2.517377 0.35907000
9 1.220054 0.04076900
10 0.591302 0.00508700
11 0.286576 -0.00064400
12 0.138890 0.00053300
S 12
1 400.805381 0.00001900
2 194.251428 0.00011400
3 94.144487 -0.00869300
4 45.627384 0.06117500
5 22.113437 0.02679200
6 10.717338 -0.07778000
7 5.194187 -0.29074700
8 2.517377 -0.32003600
9 1.220054 0.12393300
10 0.591302 0.53916300
11 0.286576 0.45626000
12 0.138890 0.13189200
S 1
1 0.200844 1.00000000
S 1
1 0.100422 1.00000000
P 12
1 71.845693 0.01423900
2 38.318786 0.10317800
3 20.437263 0.18518400
4 10.900182 0.27635700
5 5.813595 0.31813000
6 3.100671 0.21149400
7 1.653738 0.06192600
8 0.882019 0.00582100
9 0.470423 0.00083800
10 0.250899 -0.00004700
11 0.133817 0.00007700
12 0.071371 -0.00001800
P 12
1 71.845693 0.00414500
2 38.318786 0.02880000
3 20.437263 0.05191600
4 10.900182 0.08435600
5 5.813595 0.10330300
6 3.100671 0.05976300
7 1.653738 -0.09852400
8 0.882019 -0.27287100
9 0.470423 -0.34211200
10 0.250899 -0.28931700
11 0.133817 -0.14332900
12 0.071371 -0.03249500
P 1
1 0.205249 1.00000000
P 1
1 0.102624 1.00000000
D 1
1 0.745011 1.00000000
D 1
1 0.372505 1.00000000
SCANDIUM SCANDIUM
S 13 S 13
@ -640,6 +311,20 @@ F 1
1 0.083742 1.00000000 1 0.083742 1.00000000
F 1 F 1
1 0.280673 1.00000000 1 0.280673 1.00000000
S 1
1 0.531583 1.00000000
S 1
1 2.006315 1.00000000
P 1
1 0.608728 1.00000000
P 1
1 2.759507 1.00000000
D 1
1 1.412796 1.00000000
D 1
1 4.010741 1.00000000
F 1
1 1.670187 1.00000000
TITANIUM TITANIUM
S 13 S 13
@ -766,6 +451,20 @@ F 1
1 0.146931 1.00000000 1 0.146931 1.00000000
F 1 F 1
1 0.499717 1.00000000 1 0.499717 1.00000000
S 1
1 0.591537 1.00000000
S 1
1 2.205011 1.00000000
P 1
1 0.675360 1.00000000
P 1
1 3.138882 1.00000000
D 1
1 1.759833 1.00000000
D 1
1 5.086016 1.00000000
F 1
1 2.117563 1.00000000
VANADIUM VANADIUM
S 13 S 13
@ -892,6 +591,20 @@ F 1
1 0.308388 1.00000000 1 0.308388 1.00000000
F 1 F 1
1 1.138450 1.00000000 1 1.138450 1.00000000
S 1
1 0.736615 1.00000000
S 1
1 2.619861 1.00000000
P 1
1 0.973954 1.00000000
P 1
1 4.004062 1.00000000
D 1
1 0.749306 1.00000000
D 1
1 1.799378 1.00000000
F 1
1 3.352552 1.00000000
CHROMIUM CHROMIUM
S 13 S 13
@ -1018,6 +731,20 @@ F 1
1 0.311720 1.00000000 1 0.311720 1.00000000
F 1 F 1
1 1.112997 1.00000000 1 1.112997 1.00000000
S 1
1 0.734112 1.00000000
S 1
1 2.811823 1.00000000
P 1
1 0.851456 1.00000000
P 1
1 3.937167 1.00000000
D 1
1 0.845872 1.00000000
D 1
1 2.147155 1.00000000
F 1
1 3.530639 1.00000000
MANGANESE MANGANESE
S 13 S 13
@ -1144,6 +871,20 @@ F 1
1 0.373591 1.00000000 1 0.373591 1.00000000
F 1 F 1
1 1.357898 1.00000000 1 1.357898 1.00000000
S 1
1 0.832852 1.00000000
S 1
1 3.133156 1.00000000
P 1
1 1.020743 1.00000000
P 1
1 4.582593 1.00000000
D 1
1 0.985022 1.00000000
D 1
1 2.435684 1.00000000
F 1
1 4.198704 1.00000000
IRON IRON
S 13 S 13
@ -1270,6 +1011,20 @@ F 1
1 0.463696 1.00000000 1 0.463696 1.00000000
F 1 F 1
1 1.696126 1.00000000 1 1.696126 1.00000000
S 1
1 0.909741 1.00000000
S 1
1 3.519995 1.00000000
P 1
1 1.151345 1.00000000
P 1
1 5.187368 1.00000000
D 1
1 1.172100 1.00000000
D 1
1 2.828034 1.00000000
F 1
1 5.078925 1.00000000
COBALT COBALT
S 13 S 13
@ -1396,6 +1151,20 @@ F 1
1 0.557444 1.00000000 1 0.557444 1.00000000
F 1 F 1
1 2.012568 1.00000000 1 2.012568 1.00000000
S 1
1 1.010269 1.00000000
S 1
1 3.893671 1.00000000
P 1
1 1.270490 1.00000000
P 1
1 5.677091 1.00000000
D 1
1 1.291245 1.00000000
D 1
1 3.118104 1.00000000
F 1
1 5.891548 1.00000000
NICKEL NICKEL
S 13 S 13
@ -1522,7 +1291,21 @@ F 1
1 0.650562 1.00000000 1 0.650562 1.00000000
F 1 F 1
1 2.317543 1.00000000 1 2.317543 1.00000000
S 1
1 1.099912 1.00000000
S 1
1 4.266474 1.00000000
P 1
1 1.398024 1.00000000
P 1
1 6.294441 1.00000000
D 1
1 1.406397 1.00000000
D 1
1 3.410393 1.00000000
F 1
1 6.722827 1.00000000
COPPER COPPER
S 13 S 13
1 104.471138 0.00074100 1 104.471138 0.00074100
@ -1648,6 +1431,20 @@ F 1
1 0.771675 1.00000000 1 0.771675 1.00000000
F 1 F 1
1 2.739578 1.00000000 1 2.739578 1.00000000
S 1
1 1.218913 1.00000000
S 1
1 4.750059 1.00000000
P 1
1 1.551117 1.00000000
P 1
1 6.973554 1.00000000
D 1
1 1.873424 1.00000000
D 1
1 4.248371 1.00000000
F 1
1 6.750816 1.00000000
ZINC ZINC
S 13 S 13
@ -1774,4 +1571,18 @@ F 1
1 0.893402 1.00000000 1 0.893402 1.00000000
F 1 F 1
1 3.171936 1.00000000 1 3.171936 1.00000000
S 1
1 1.375940 1.00000000
S 1
1 5.098898 1.00000000
P 1
1 1.706665 1.00000000
P 1
1 7.892989 1.00000000
D 1
1 2.029918 1.00000000
D 1
1 4.655140 1.00000000
F 1
1 8.867564 1.00000000

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data/pseudo/ccecp
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@ -6,6 +6,7 @@ H GEN 0 1
1 1
0.00000000000000 2 1.000000000000000 0.00000000000000 2 1.000000000000000
He GEN 0 1 He GEN 0 1
3 3
2.000000 1 32.000000 2.000000 1 32.000000
@ -14,6 +15,7 @@ He GEN 0 1
1 1
0.000000 2 1.0000000 0.000000 2 1.0000000
Li GEN 2 1 Li GEN 2 1
3 3
1.000 1 15.0000000000000 1.000 1 15.0000000000000
@ -22,6 +24,7 @@ Li GEN 2 1
1 1
6.75286789026804 2 1.33024777689591 6.75286789026804 2 1.33024777689591
Be GEN 2 1 Be GEN 2 1
4 4
2 1 17.94900205362972 2 1 17.94900205362972
@ -31,6 +34,7 @@ Be GEN 2 1
1 1
12.66391859014478 2 2.487403700772570 12.66391859014478 2 2.487403700772570
B GEN 2 1 B GEN 2 1
3 3
3.00000 1 31.49298 3.00000 1 31.49298
@ -69,11 +73,12 @@ O GEN 2 1
F GEN 2 1 F GEN 2 1
3 3
7.0 1 11.3954401213 7.0 1 12.08758490486192
79.7680808491 3 10.49201883 84.61309433403344 3 12.83806306400466
-49.4990068225 2 10.2868054098 -53.02751706539332 2 12.31234562699041
1 1
51.3934743997 2 11.3903478843 78.90177172847011 2 14.78076492090162
Ne GEN 2 1 Ne GEN 2 1
3 3
@ -83,6 +88,7 @@ Ne GEN 2 1
1 1
81.62205749824426 2 16.55441468334002 81.62205749824426 2 16.55441468334002
Na GEN 10 2 Na GEN 10 2
3 3
1.000000 1 4.311678 1.000000 1 4.311678
@ -107,14 +113,17 @@ Mg GEN 10 2
3.315069 2 1.583969 3.315069 2 1.583969
4.403025 2 1.077297 4.403025 2 1.077297
Al GEN 2 1 Al GEN 10 2
3 3
11.000000 1 11.062056 3.000000 1 5.073893
121.682619 3 12.369778 15.221680 3 8.607001
-82.624567 2 11.965444 -11.165685 2 3.027490
2 2
25.157259 2 81.815564 14.879513 2 7.863954
113.067525 2 24.522883 20.746863 2 2.061358
2
7.786227 2 3.125175
7.109015 2 1.414930
Si GEN 10 2 Si GEN 10 2
3 3
@ -128,41 +137,53 @@ Si GEN 10 2
7.621400 2 3.660001 7.621400 2 3.660001
10.331583 2 1.903653 10.331583 2 1.903653
P GEN 2 1 P GEN 10 2
3 3
13.000000 1 15.073300 5.000000 1 5.872694
195.952906 3 18.113176 29.363469 3 9.891298
-117.611086 2 17.371539 -17.011136 2 4.692469
2 2
25.197230 2 101.982019 15.259383 2 12.091334
189.426261 2 37.485881 31.707918 2 3.044535
2
7.747190 2 4.310884
13.932528 2 2.426903
S GEN 2 1 S GEN 10 2
3 3
14.000000 1 17.977612 6.000000 1 6.151144
251.686565 3 20.435964 36.906864 3 11.561575
-135.538891 2 19.796579 -19.819533 2 5.390961
2 2
25.243283 2 111.936344 15.925748 2 16.117687
227.060768 2 43.941844 38.515895 2 3.608629
2
8.062221 2 6.228956
18.737525 2 2.978074
Cl GEN 2 1 Cl GEN 10 2
3 3
15.000000 1 22.196266 7.000000 1 7.944352
332.943994 3 26.145117 55.610463 3 12.801261
-161.999982 2 25.015118 -22.860784 2 6.296744
2 2
26.837357 2 124.640433 15.839234 2 17.908432
277.296696 2 52.205433 44.469504 2 4.159880
2
8.321946 2 7.931763
24.044745 2 3.610412
Ar GEN 2 1 Ar GEN 10 2
3 3
16.000000 1 23.431337 8.000000 1 8.317181
374.901386 3 26.735872 66.537451 3 13.124648
-178.039517 2 26.003325 -24.100393 2 6.503132
2 2
25.069215 2 135.620522 18.910152 2 27.068139
332.151842 2 60.471053 53.040012 2 4.801263
2
8.015534 2 11.135735
28.220208 2 4.126631
K GEN 10 2 K GEN 10 2
4 4