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qp2/data/basis/aug-cc-pvqz_ecp_ccecp

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Added hydrogen in ccECP
2020-05-11 10:21:01 +02:00
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
HYDROGEN
S 8
1 23.843185 0.00411490
2 10.212443 0.01046440
3 4.374164 0.02801110
4 1.873529 0.07588620
5 0.802465 0.18210620
6 0.343709 0.34852140
7 0.147217 0.37823130
8 0.063055 0.11642410
S 1
1 0.028726 1.00000000
S 1
1 0.081856 1.00000000
S 1
1 0.233254 1.00000000
S 1
1 0.664673 1.00000000
P 1
1 0.095522 1.00000000
P 1
1 0.284469 1.00000000
P 1
1 0.847159 1.00000000
P 1
1 2.522868 1.00000000
D 1
1 0.216033 1.00000000
D 1
1 0.665279 1.00000000
D 1
1 2.048739 1.00000000
F 1
1 0.444647 1.00000000
F 1
1 1.421460 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
HELIUM
S 8
1 39.320931 0.01006570
2 17.174528 0.02487620
3 7.501461 0.05825370
4 3.276475 0.13445960
5 1.431093 0.24431180
6 0.625070 0.34250610
7 0.273017 0.28264700
8 0.119248 0.07392530
S 1
1 2.065565 1.00000000
S 1
1 0.657436 1.00000000
S 1
1 0.209251 1.00000000
S 1
1 0.066601 1.00000000
P 1
1 5.989802 1.00000000
P 1
1 1.842859 1.00000000
P 1
1 0.566985 1.00000000
P 1
1 0.174442 1.00000000
D 1
1 4.312957 1.00000000
D 1
1 1.213445 1.00000000
D 1
1 0.341401 1.00000000
F 1
1 2.677255 1.00000000
F 1
1 0.704541 1.00000000
LITHIUM
S 10
1 16.001258 0.00004340
2 7.583113 -0.00075310
3 3.593693 -0.00025190
4 1.703077 0.01696740
5 0.807101 -0.09099210
6 0.382491 -0.08931550
7 0.181265 0.02941550
8 0.085903 0.36440200
9 0.040710 0.55049730
10 0.019293 0.17444120
P 10
1 7.004881 -0.00053060
2 3.451199 0.00129490
3 1.700353 0.00701150
4 0.837738 0.01716040
5 0.412741 0.03672400
6 0.203351 0.09650420
7 0.100188 0.22110130
8 0.049361 0.38353580
9 0.024320 0.33505640
10 0.011982 0.07814530
S 1
1 0.519693 1.00000000
S 1
1 0.109770 1.00000000
S 1
1 0.024834 1.00000000
S 1
1 0.009933 1.00000000
P 1
1 0.207505 1.00000000
P 1
1 0.115823 1.00000000
P 1
1 0.070662 1.00000000
P 1
1 0.028264 1.00000000
D 1
1 0.214990 1.00000000
D 1
1 0.089353 1.00000000
D 1
1 0.029817 1.00000000
D 1
1 0.011926 1.00000000
F 1
1 0.240323 1.00000000
F 1
1 0.099930 1.00000000
F 1
1 0.039972 1.00000000
G 1
1 0.199570 1.00000000
G 1
1 0.079828 1.00000000
BERYLLIUM
S 9
1 15.965877 0.00069000
2 7.367361 -0.00037700
3 3.399626 0.02406900
4 1.568738 -0.11198900
5 0.723885 -0.07644200
6 0.334032 0.13574400
7 0.154137 0.41851500
8 0.071126 0.46292400
9 0.032821 0.12826600
P 9
1 16.554942 0.00034100
2 7.526050 0.00322800
3 3.421421 0.01766000
4 1.555414 0.03866400
5 0.707108 0.09863900
6 0.321458 0.23125900
7 0.146138 0.38710900
8 0.066436 0.33944800
9 0.030203 0.08910200
S 1
1 1.332887 1.00000000
S 1
1 0.245509 1.00000000
S 1
1 0.045221 1.00000000
S 1
1 0.018088 1.00000000
P 1
1 2.453623 1.00000000
P 1
1 0.683999 1.00000000
P 1
1 0.190679 1.00000000
P 1
1 0.076272 1.00000000
D 1
1 0.984098 1.00000000
D 1
1 0.408510 1.00000000
D 1
1 0.169577 1.00000000
D 1
1 0.067831 1.00000000
F 1
1 0.477034 1.00000000
F 1
1 0.237971 1.00000000
F 1
1 0.095188 1.00000000
G 1
1 0.422045 1.00000000
G 1
1 0.168818 1.00000000
BORON
S 9
1 11.760500 -0.00367570
2 5.150520 0.02505170
3 2.578276 -0.12492280
4 1.290648 -0.06628740
5 0.646080 0.10073410
6 0.323418 0.33754920
7 0.161898 0.43084310
8 0.081044 0.24865580
9 0.040569 0.03172950
P 9
1 7.470701 0.00473970
2 3.735743 0.03760090
3 1.868068 0.05106000
4 0.934132 0.14565870
5 0.467115 0.22379330
6 0.233582 0.31994670
7 0.116803 0.28501850
8 0.058408 0.14488080
9 0.029207 0.01769620
S 1
1 0.422217 1.00000000
S 1
1 0.305133 1.00000000
S 1
1 0.082968 1.00000000
S 1
1 0.033187 1.00000000
P 1
1 0.447031 1.00000000
P 1
1 0.196614 1.00000000
P 1
1 0.066445 1.00000000
P 1
1 0.026578 1.00000000
D 1
1 1.142614 1.00000000
D 1
1 0.410733 1.00000000
D 1
1 0.149100 1.00000000
D 1
1 0.059640 1.00000000
F 1
1 0.870011 1.00000000
F 1
1 0.315902 1.00000000
F 1
1 0.126361 1.00000000
G 1
1 0.710746 1.00000000
G 1
1 0.284298 1.00000000
CARBON
S 9
1 13.073594 0.00515830
2 6.541187 0.06034240
3 4.573411 -0.19784710
4 1.637494 -0.08103400
5 0.819297 0.23217260
6 0.409924 0.29146430
7 0.231300 0.43364050
8 0.102619 0.21319400
9 0.051344 0.00498480
P 9
1 9.934169 0.02090760
2 3.886955 0.05726980
3 1.871016 0.11226820
4 0.935757 0.21300820
5 0.468003 0.28358150
6 0.239473 0.30112070
7 0.117063 0.20169340
8 0.058547 0.04535750
9 0.029281 0.00297750
S 1
1 0.846879 1.00000000
S 1
1 0.269659 1.00000000
S 1
1 0.109576 1.00000000
S 1
1 0.043830 1.00000000
P 1
1 0.804681 1.00000000
P 1
1 0.313254 1.00000000
P 1
1 0.105389 1.00000000
P 1
1 0.042156 1.00000000
D 1
1 2.013760 1.00000000
D 1
1 0.684884 1.00000000
D 1
1 0.240171 1.00000000
D 1
1 0.096069 1.00000000
F 1
1 0.457302 1.00000000
F 1
1 1.324930 1.00000000
F 1
1 0.529972 1.00000000
G 1
1 1.034180 1.00000000
G 1
1 0.413672 1.00000000
NITROGEN
S 9
1 42.693822 -0.00093570
2 19.963207 0.00632950
3 9.334597 0.01050380
4 4.927819 -0.16537350
5 2.040920 -0.00053520
6 0.967080 0.24520630
7 0.476131 0.45821280
8 0.211443 0.36412240
9 0.098869 0.06204060
P 9
1 18.925871 0.00735050
2 9.225603 0.02928440
3 4.581431 0.06521680
4 2.300164 0.14051530
5 1.154825 0.23281880
6 0.582039 0.29895560
7 0.290535 0.28025070
8 0.145867 0.15279950
9 0.073234 0.03554750
S 1
1 1.625001 1.00000000
S 1
1 0.310826 1.00000000
S 1
1 0.135764 1.00000000
S 1
1 0.054306 1.00000000
P 1
1 1.020750 1.00000000
P 1
1 0.413103 1.00000000
P 1
1 0.140736 1.00000000
P 1
1 0.056294 1.00000000
D 1
1 3.028459 1.00000000
D 1
1 1.009895 1.00000000
D 1
1 0.346233 1.00000000
D 1
1 0.138493 1.00000000
F 1
1 2.024747 1.00000000
F 1
1 0.691129 1.00000000
F 1
1 0.276452 1.00000000
G 1
1 1.357512 1.00000000
G 1
1 0.543005 1.00000000
OXYGEN
S 9
1 54.775216 -0.00124440
2 25.616801 0.01073300
3 11.980245 0.00188890
4 6.992317 -0.17425370
5 2.620277 0.00176220
6 1.225429 0.31618460
7 0.577797 0.45120230
8 0.268022 0.31215340
9 0.125346 0.05111670
P 9
1 22.217266 0.01048660
2 10.747550 0.03664350
3 5.315785 0.08036740
4 2.660761 0.16270100
5 1.331816 0.23777910
6 0.678626 0.28114220
7 0.333673 0.26431890
8 0.167017 0.14660140
9 0.083598 0.04581450
S 1
1 1.351771 1.00000000
S 1
1 0.843157 1.00000000
S 1
1 0.224380 1.00000000
S 1
1 0.089752 1.00000000
P 1
1 1.106737 1.00000000
P 1
1 0.452364 1.00000000
P 1
1 0.148562 1.00000000
P 1
1 0.059425 1.00000000
D 1
1 4.008867 1.00000000
D 1
1 1.344331 1.00000000
D 1
1 0.455711 1.00000000
D 1
1 0.182284 1.00000000
F 1
1 2.763115 1.00000000
F 1
1 0.876289 1.00000000
F 1
1 0.350516 1.00000000
G 1
1 1.759081 1.00000000
G 1
1 0.703632 1.00000000
FLUORINE
S 10
1 84.048652 -0.00000280
2 41.094617 -0.00035430
3 20.092738 0.01840880
4 9.824112 -0.12776610
5 4.803386 -0.07028720
6 2.348560 0.15716040
7 1.148301 0.37690120
8 0.561449 0.40951650
9 0.274514 0.19708930
10 0.134220 0.02434820
P 10
1 31.642619 0.00296730
2 16.243233 0.02980490
3 8.338204 0.06694890
4 4.280284 0.13377900
5 2.197215 0.21483120
6 1.127906 0.26648620
7 0.578992 0.26189540
8 0.297216 0.19202170
9 0.152571 0.08284650
10 0.078320 0.01330460
S 1
1 1.705653 1.00000000
S 1
1 1.048013 1.00000000
S 1
1 0.294345 1.00000000
S 1
1 0.117738 1.00000000
P 1
1 1.650688 1.00000000
P 1
1 0.647240 1.00000000
P 1
1 0.205806 1.00000000
P 1
1 0.082322 1.00000000
D 1
1 4.998085 1.00000000
D 1
1 1.724392 1.00000000
D 1
1 0.587354 1.00000000
D 1
1 0.234942 1.00000000
F 1
1 3.694285 1.00000000
F 1
1 1.178147 1.00000000
F 1
1 0.471259 1.00000000
G 1
1 2.406583 1.00000000
G 1
1 0.962633 1.00000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
ALUMINUM
Add ccECP data
2020-05-07 01:16:13 +02:00
S 10
1 8.257944 0.003287
2 4.514245 -0.017168
3 2.467734 0.069766
4 1.348998 -0.183475
5 0.737436 -0.147133
6 0.403123 0.046882
7 0.220369 0.308423
8 0.120466 0.451564
9 0.065853 0.302904
10 0.035999 0.079545
S 1
1 0.347290 1.000000
S 1
1 0.142082 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
S 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.058128 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
S 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.025443 1.000000
P 10
1 1.570603 -0.002645
2 0.977752 -0.037850
3 0.608683 0.006636
4 0.378925 0.089291
5 0.235893 0.134421
6 0.146851 0.256105
7 0.091420 0.238970
8 0.056912 0.260677
9 0.035429 0.112350
10 0.022056 0.052665
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
P 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.868497 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
P 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.350263 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
P 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.141260 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
P 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.058377 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
D 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.641818 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
D 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.240140 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
D 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.089850 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
D 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.032712 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
F 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.407281 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
F 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.159215 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
F 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.061594 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
G 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.351808 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
G 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.147657 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
SILICON
Add ccECP data
2020-05-07 01:16:13 +02:00
S 10
1 9.998274 0.002894
2 5.517644 -0.014523
3 3.044965 0.077634
4 1.680393 -0.224022
5 0.927341 -0.149080
6 0.511762 0.085944
7 0.282421 0.355394
8 0.155857 0.445219
9 0.086011 0.267230
10 0.047466 0.060787
S 1
1 0.488504 1.000000
S 1
1 0.199457 1.000000
S 1
1 0.081439 1.000000
S 1
1 0.034983 1.000000
P 10
1 5.027868 -0.003242
2 2.867751 0.010649
3 1.635683 -0.049761
4 0.932947 -0.000017
5 0.532126 0.106060
6 0.303509 0.236202
7 0.173113 0.310665
8 0.098739 0.294696
9 0.056318 0.153898
10 0.032122 0.042337
P 1
1 1.225790 1.000000
P 1
1 0.501364 1.000000
P 1
1 0.205064 1.000000
P 1
1 0.025472 1.000000
D 1
1 0.997003 1.000000
D 1
1 0.365942 1.000000
D 1
1 0.134316 1.000000
D 1
1 0.046497 1.000000
F 1
1 0.549116 1.000000
F 1
1 0.214998 1.000000
F 1
1 0.086852 1.000000
G 1
1 0.459547 1.000000
G 1
1 0.207380 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
PHOSPHORUS
Add ccECP data
2020-05-07 01:16:13 +02:00
S 10
1 5.054268 0.001781
2 3.094719 0.077653
3 1.894891 -0.312344
4 1.160239 -0.045804
5 0.710412 -0.029427
6 0.434984 0.318560
7 0.266340 0.309169
8 0.163080 0.376899
9 0.099853 0.152113
10 0.061140 0.054943
S 1
1 0.636005 1.000000
S 1
1 0.258590 1.000000
S 1
1 0.105139 1.000000
S 1
1 0.050176 1.000000
P 10
1 5.861284 -0.003160
2 3.406365 0.007462
3 1.979655 -0.060893
4 1.150503 0.015297
5 0.668631 0.123431
6 0.388584 0.257276
7 0.225831 0.305131
8 0.131245 0.276016
9 0.076275 0.134133
10 0.044328 0.040073
P 1
1 1.653678 1.000000
P 1
1 0.679946 1.000000
P 1
1 0.279575 1.000000
P 1
1 0.123990 1.000000
D 1
1 1.375779 1.000000
D 1
1 0.502887 1.000000
D 1
1 0.183820 1.000000
D 1
1 0.070223 1.000000
F 1
1 0.726730 1.000000
F 1
1 0.284724 1.000000
F 1
1 0.113959 1.000000
G 1
1 0.594990 1.000000
G 1
1 0.246805 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
SULFUR
Add ccECP data
2020-05-07 01:16:13 +02:00
S 10
1 14.052570 0.002102
2 7.864913 -0.011042
3 4.401818 0.086618
4 2.463600 -0.271004
5 1.378823 -0.151274
6 0.771696 0.136044
7 0.431901 0.394360
8 0.241726 0.432098
9 0.135289 0.230974
10 0.075718 0.051205
S 1
1 0.818729 1.000000
S 1
1 0.332501 1.000000
S 1
1 0.135035 1.000000
S 1
1 0.064704 1.000000
P 10
1 6.808844 -0.003573
2 3.941560 0.001903
3 2.281723 -0.065016
4 1.320863 0.042305
5 0.764632 0.158772
6 0.442637 0.278172
7 0.256237 0.293821
8 0.148333 0.248015
9 0.085868 0.114905
10 0.049708 0.032934
P 1
1 2.088209 1.000000
P 1
1 0.838124 1.000000
P 1
1 0.336390 1.000000
P 1
1 0.159376 1.000000
D 1
1 1.681890 1.000000
D 1
1 0.613672 1.000000
D 1
1 0.223911 1.000000
D 1
1 0.088063 1.000000
F 1
1 0.898397 1.000000
F 1
1 0.339271 1.000000
F 1
1 0.145572 1.000000
G 1
1 0.691446 1.000000
G 1
1 0.300224 1.000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
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 1.038268 1.000000
S 1
1 0.418863 1.000000
S 1
1 0.168980 1.000000
S 1
1 0.080650 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 2.626653 1.000000
P 1
1 1.069041 1.000000
P 1
1 0.435097 1.000000
P 1
1 0.204536 1.000000
D 1
1 2.102692 1.000000
D 1
1 0.763188 1.000000
D 1
1 0.277005 1.000000
D 1
1 0.110075 1.000000
F 1
1 1.139446 1.000000
F 1
1 0.434852 1.000000
F 1
1 0.209794 1.000000
G 1
1 0.844301 1.000000
G 1
1 0.374704 1.000000
Add ccECP data
2020-05-07 01:16:13 +02:00
POTASSIUM
S 13
1 33.190598 0.00093460
2 17.266513 -0.01746080
3 8.982438 0.15299840
4 4.672871 -0.34050680
5 2.430935 -0.22863440
6 1.264628 0.22672980
7 0.657889 0.54910420
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
1 0.150724 1.00000000
S 1
1 0.069050 1.00000000
S 1
1 0.031633 1.00000000
S 1
1 0.014492 1.00000000
S 1
1 0.007246 1.00000000
P 1
1 0.071025 1.00000000
P 1
1 0.035889 1.00000000
P 1
1 0.018135 1.00000000
P 1
1 0.009164 1.00000000
P 1
1 0.004582 1.00000000
D 1
1 0.063256 1.00000000
D 1
1 0.023163 1.00000000
D 1
1 0.008482 1.00000000
D 1
1 0.004241 1.00000000
F 1
1 0.123997 1.00000000
F 1
1 0.062758 1.00000000
F 1
1 0.031379 1.00000000
G 1
1 0.011607 1.00000000
G 1
1 0.005803 1.00000000
CALCIUM
S 13
1 38.909972 0.00094450
2 20.573489 -0.01770900
3 10.878148 0.14349340
4 5.751777 -0.28035140
5 3.041228 -0.28847700
6 1.608037 0.17248640
7 0.850243 0.55290080
8 0.449563 0.46769880
9 0.237704 0.09929150
10 0.125685 0.00665130
11 0.066456 -0.00192570
12 0.035138 0.00096120
13 0.018579 -0.00024390
S 13
1 38.909972 -0.00018310
2 20.573489 0.00425520
3 10.878148 -0.03727720
4 5.751777 0.07704740
5 3.041228 0.07822310
6 1.608037 -0.05175260
7 0.850243 -0.17462310
8 0.449563 -0.25326320
9 0.237704 -0.16061050
10 0.125685 0.12654760
11 0.066456 0.46487670
12 0.035138 0.47840060
13 0.018579 0.15642960
P 12
1 31.519451 -0.00013110
2 15.831494 0.00581110
3 7.951795 -0.04461000
4 3.994003 -0.04239180
5 2.006096 0.18028850
6 1.007616 0.40747440
7 0.506102 0.38646720
8 0.254203 0.15452190
9 0.127681 0.01706770
10 0.064131 0.00315970
11 0.032211 -0.00022470
12 0.016179 0.00016830
P 12
1 31.519451 0.00002060
2 15.831494 -0.00124550
3 7.951795 0.01011140
4 3.994003 0.00894270
5 2.006096 -0.04458680
6 1.007616 -0.09627520
7 0.506102 -0.11300730
8 0.254203 -0.06533320
9 0.127681 0.14680910
10 0.064131 0.44119800
11 0.032211 0.42763180
12 0.016179 0.12519670
D 11
1 28.997930 0.00227830
2 13.712713 0.01197270
3 6.484549 0.02273230
4 3.066452 0.06997740
5 1.450082 0.12588700
6 0.685723 0.17597110
7 0.324269 0.20962750
8 0.153342 0.25661550
9 0.072513 0.28874140
10 0.034291 0.22477940
11 0.016216 0.08294810
S 1
1 0.299840 1.00000000
S 1
1 0.087500 1.00000000
S 1
1 0.042030 1.00000000
S 1
1 0.019731 1.00000000
S 1
1 0.007000 1.00000000
P 1
1 0.228266 1.00000000
P 1
1 0.092361 1.00000000
P 1
1 0.041625 1.00000000
P 1
1 0.018573 1.00000000
P 1
1 0.004800 1.00000000
D 1
1 0.267718 1.00000000
D 1
1 0.091527 1.00000000
D 1
1 0.030733 1.00000000
D 1
1 0.006000 1.00000000
F 1
1 0.501100 1.00000000
F 1
1 0.116000 1.00000000
F 1
1 0.025400 1.00000000
G 1
1 0.143100 1.00000000
G 1
1 0.046500 1.00000000
NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
2019-05-24 16:19:34 -05:00
SCANDIUM
S 13
1 66.882574 0.00055300
2 33.776681 -0.00511500
3 18.185884 0.00416100
4 11.748619 0.12160300
5 6.895190 -0.27013700
6 3.222124 -0.32441000
7 1.772120 0.29116200
8 0.841163 0.62893100
9 0.471976 0.27340600
10 0.313224 0.13535200
11 0.101013 0.00804100
12 0.049071 -0.00261000
13 0.022782 0.00059700
S 13
1 66.882574 -0.00013900
2 33.776681 0.00134500
3 18.185884 -0.00144500
4 11.748619 -0.03208200
5 6.895190 0.07550600
6 3.222124 0.08992700
7 1.772120 -0.09008600
8 0.841163 -0.21644400
9 0.471976 -0.17925000
10 0.313224 -0.12816000
11 0.101013 0.33793500
12 0.049071 0.60918100
13 0.022782 0.24418100
S 13
1 66.882574 -0.00067900
2 33.776681 0.00545600
3 18.185884 -0.01668400
4 11.748619 -0.03173900
5 6.895190 0.10956000
6 3.222124 0.23329300
7 1.772120 -0.31020700
8 0.841163 -0.24508300
9 0.471976 -1.17524800
10 0.313224 1.03235900
11 0.101013 1.59903900
12 0.049071 -0.62399000
13 0.022782 -0.84749800
S 13
1 66.882574 -0.00145200
2 33.776681 0.01136200
3 18.185884 -0.03987600
4 11.748619 -0.02581000
5 6.895190 0.15794300
6 3.222124 0.45286800
7 1.772120 -0.76658700
8 0.841163 -0.60780000
9 0.471976 -1.71600200
10 0.313224 3.61400300
11 0.101013 -0.56948000
12 0.049071 -2.25596700
13 0.022782 1.91016000
S 13
1 66.882574 0.00043000
2 33.776681 -0.00113700
3 18.185884 0.02081200
4 11.748619 -0.18957800
5 6.895190 0.43867600
6 3.222124 0.26761800
7 1.772120 -0.73280800
8 0.841163 -3.04424000
9 0.471976 5.47606700
10 0.313224 -1.01760200
11 0.101013 -5.01443900
12 0.049071 6.15979200
13 0.022782 -2.69036800
S 1
1 0.022782 1.00000000
S 1
1 0.011000 1.00000000
P 13
1 77.690832 0.00008800
2 39.751864 -0.00075400
3 20.615633 0.00658400
4 11.537150 -0.00718900
5 7.597186 -0.06890300
6 3.765117 -0.01384200
7 2.051006 0.24870400
8 1.048648 0.43432800
9 0.550231 0.32690600
10 0.303840 0.10461700
11 0.165809 0.01851200
12 0.060419 0.00139500
13 0.024751 0.00009300
P 13
1 77.690832 0.00001700
2 39.751864 -0.00002600
3 20.615633 -0.00086100
4 11.537150 -0.00048300
5 7.597186 0.02136400
6 3.765117 -0.00370600
7 2.051006 -0.05871800
8 1.048648 -0.14336400
9 0.550231 -0.07728000
10 0.303840 -0.10776400
11 0.165809 0.32285900
12 0.060419 0.62172600
13 0.024751 0.25378700
P 13
1 77.690832 -0.00006300
2 39.751864 0.00054900
3 20.615633 -0.00512000
4 11.537150 0.00701100
5 7.597186 0.05366100
6 3.765117 0.00357400
7 2.051006 -0.23586100
8 1.048648 -0.49480100
9 0.550231 -0.22957500
10 0.303840 0.91797300
11 0.165809 0.62115500
12 0.060419 -0.82464800
13 0.024751 -0.15759200
P 13
1 77.690832 -0.00024300
2 39.751864 0.00156800
3 20.615633 -0.00955400
4 11.537150 0.01802000
5 7.597186 0.05100800
6 3.765117 0.04328000
7 2.051006 -0.40417800
8 1.048648 -0.82490400
9 0.550231 0.71001400
10 0.303840 2.22525500
11 0.165809 -2.74290300
12 0.060419 0.58142300
13 0.024751 0.48091000
P 13
1 77.690832 -0.00025600
2 39.751864 0.00108400
3 20.615633 0.00040000
4 11.537150 0.02195600
5 7.597186 -0.16269400
6 3.765117 0.00037100
7 2.051006 1.05365400
8 1.048648 0.65865100
9 0.550231 -4.72226800
10 0.303840 5.40799300
11 0.165809 -2.00216600
12 0.060419 -0.71482200
13 0.024751 0.92680100
P 1
1 0.024751 1.00000000
P 1
1 0.012000 1.00000000
D 11
1 60.996829 0.00005600
2 22.097637 0.00505400
3 10.186744 0.03222300
4 4.633892 0.08247900
5 2.146927 0.15936300
6 1.014536 0.22860400
7 0.487206 0.24369100
8 0.248191 0.23165100
9 0.131273 0.19543100
10 0.063714 0.21458900
11 0.021542 0.07411300
D 11
1 60.996829 -0.00007200
2 22.097637 -0.00607900
3 10.186744 -0.03905400
4 4.633892 -0.10065200
5 2.146927 -0.19433000
6 1.014536 -0.25355600
7 0.487206 -0.21355600
8 0.248191 0.05418200
9 0.131273 0.26118800
10 0.063714 0.52021500
11 0.021542 0.16690700
D 11
1 60.996829 0.00005400
2 22.097637 0.00819500
3 10.186744 0.05007300
4 4.633892 0.13617400
5 2.146927 0.24651600
6 1.014536 0.25815800
7 0.487206 -0.12479900
8 0.248191 -0.43908100
9 0.131273 -0.47534700
10 0.063714 0.52718700
11 0.021542 0.47337300
D 11
1 60.996829 -0.00013200
2 22.097637 -0.01019500
3 10.186744 -0.06681500
4 4.633892 -0.17925500
5 2.146927 -0.33873300
6 1.014536 -0.14578400
7 0.487206 0.70044400
8 0.248191 0.51197600
9 0.131273 -1.01912300
10 0.063714 -0.09222100
11 0.021542 0.69667500
D 1
1 0.021542 1.00000000
D 1
1 0.010000 1.00000000
F 1
1 0.034940 1.00000000
F 1
1 0.121673 1.00000000
F 1
1 0.423707 1.00000000
F 1
1 1.475494 1.00000000
G 1
1 0.155030 1.00000000
G 1
1 0.318017 1.00000000
G 1
1 0.652356 1.00000000
H 1
1 0.472110 1.00000000
H 1
1 3.057835 1.00000000
TITANIUM
S 13
1 68.910511 0.00061600
2 33.720700 -0.00750100
3 18.159676 0.01221800
4 12.419305 0.14473900
5 7.532195 -0.32862100
6 3.504444 -0.31751700
7 1.910727 0.35742200
8 0.888840 0.67140600
9 0.447198 0.28222600
10 0.281192 0.03867300
11 0.100258 0.00455900
12 0.046525 -0.00156500
13 0.021840 0.00039800
S 13
1 68.910511 -0.00015600
2 33.720700 0.00196600
3 18.159676 -0.00399400
4 12.419305 -0.03637700
5 7.532195 0.08859300
6 3.504444 0.08563000
7 1.910727 -0.10599300
8 0.888840 -0.23742100
9 0.447198 -0.23535900
10 0.281192 -0.01296000
11 0.100258 0.43358200
12 0.046525 0.57787300
13 0.021840 0.16436000
S 13
1 68.910511 0.00063500
2 33.720700 -0.00646800
3 18.159676 0.02344400
4 12.419305 0.03892100
5 7.532195 -0.14118000
6 3.504444 -0.21476500
7 1.910727 0.32015100
8 0.888840 0.45106200
9 0.447198 0.85519100
10 0.281192 -1.20922400
11 0.100258 -1.31948100
12 0.046525 0.86651700
13 0.021840 0.61891600
S 13
1 68.910511 -0.00117800
2 33.720700 0.01187700
3 18.159676 -0.04724000
4 12.419305 -0.05092200
5 7.532195 0.23774600
6 3.504444 0.40318500
7 1.910727 -0.79096100
8 0.888840 -1.10227600
9 0.447198 0.20944600
10 0.281192 2.52735200
11 0.100258 -1.78904100
12 0.046525 -0.86784200
13 0.021840 1.42739500
S 13
1 68.910511 0.00011500
2 33.720700 0.00283300
3 18.159676 0.00614100