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QuantumPackage/data/basis/cc-pcvdz_ecp_ccecp

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Added hydrogen in ccECP
2020-05-11 10:21:01 +02:00
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
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 0.910504 1.00000000
S 1
1 0.538624 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 23:19:34 +02:00
S 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.051786 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 23:19:34 +02:00
S 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.019252 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 23:19:34 +02:00
P 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.479550 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 23:19:34 +02:00
P 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.234482 1.00000000
P 1
1 0.027763 1.00000000
P 1
1 0.012100 1.00000000
D 1
1 1.034207 1.00000000
D 1
1 0.013386 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 23:19:34 +02:00
Add ccECP data
2020-05-07 01:16:13 +02:00
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 1.383790 1.00000000
S 1
1 0.701508 1.00000000
S 1
1 0.066369 1.00000000
S 1
1 0.026432 1.00000000
P 1
1 0.563426 1.00000000
P 1
1 0.261483 1.00000000
P 1
1 0.076223 1.00000000
P 1
1 0.027633 1.00000000
D 1
1 1.493098 1.00000000
D 1
1 0.050522 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 23:19:34 +02:00
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 1
1 0.022782 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 1
1 0.024751 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 1
1 0.021542 1.00000000
F 1
1 0.280673 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
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
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 23:19:34 +02:00
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 1
1 0.021840 1.00000000
P 13
1 84.914002 0.00009300
2 42.855051 -0.00083600
3 21.700131 0.00867900
4 12.214690 -0.01117800
5 8.319164 -0.07776700
6 4.091071 -0.00611300
7 2.286543 0.27182800
8 1.159810 0.45958500
9 0.591343 0.31590000
10 0.312862 0.07168300
11 0.184828 0.01054100
12 0.068590 0.00004500
13 0.026791 -0.00083700
P 13
1 84.914002 0.00002000
2 42.855051 -0.00004900
3 21.700131 -0.00076100
4 12.214690 -0.00057500
5 8.319164 0.01828400
6 4.091071 -0.00594300
7 2.286543 -0.04321200
8 1.159810 -0.11251300
9 0.591343 -0.05207300
10 0.312862 -0.09226300
11 0.184828 0.24394600
12 0.068590 0.41310100
13 0.026791 0.54398500
P 13
1 84.914002 0.00001900
2 42.855051 0.00013800
3 21.700131 -0.00462200
4 12.214690 0.00446500
5 8.319164 0.06576000
6 4.091071 -0.01892700
7 2.286543 -0.22252400
8 1.159810 -0.52389000
9 0.591343 -0.07127700
10 0.312862 0.81271200
11 0.184828 0.62549800
12 0.068590 -0.81218900
13 0.026791 -0.18579600
P 1
1 0.026791 1.00000000
D 11
1 77.434559 0.00002200
2 27.708477 0.00421800
3 12.914284 0.03008700
4 6.062674 0.08482100
5 2.863898 0.17111000
6 1.386559 0.24745100
7 0.677058 0.27731000
8 0.329864 0.26107700
9 0.159474 0.19033600
10 0.076174 0.11938500
11 0.028570 0.03129700
D 11
1 77.434559 -0.00002500
2 27.708477 -0.00431100
3 12.914284 -0.03091300
4 6.062674 -0.08804900
5 2.863898 -0.17833000
6 1.386559 -0.23433500
7 0.677058 -0.19577500
8 0.329864 0.06587200
9 0.159474 0.33053600
10 0.076174 0.46122900
11 0.028570 0.18427300
D 1
1 0.028570 1.00000000
F 1
1 0.499717 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
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
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 23:19:34 +02:00
VANADIUM
S 13
1 68.577621 0.00080400
2 34.937147 -0.01159400
3 17.939491 0.09220900
4 11.262123 -0.04547700
5 6.776264 -0.28798300
6 3.524091 -0.21764800
7 1.938421 0.40750900
8 0.927153 0.65819300
9 0.448420 0.25523400
10 0.209668 0.00862000
11 0.103660 0.00273400
12 0.050630 -0.00116100
13 0.024201 0.00029400
S 13
1 68.577621 -0.00017700
2 34.937147 0.00279100
3 17.939491 -0.02365000
4 11.262123 0.01250400
5 6.776264 0.07876100
6 3.524091 0.05497400
7 1.938421 -0.11895500
8 0.927153 -0.24534100
9 0.448420 -0.22295900
10 0.209668 0.04780900
11 0.103660 0.41537400
12 0.050630 0.54088000
13 0.024201 0.18342100
S 13
1 68.577621 -0.00058300
2 34.937147 0.00957000
3 17.939491 -0.08560600
4 11.262123 0.04842600
5 6.776264 0.33123900
6 3.524091 0.14035200
7 1.938421 -0.90796200
8 0.927153 -0.50387800
9 0.448420 0.39893800
10 0.209668 0.97113100
11 0.103660 0.42399900
12 0.050630 -0.62864600
13 0.024201 -0.46749500
S 1
1 0.024201 1.00000000
P 13
1 96.215967 0.00006900
2 49.579340 -0.00067200
3 25.638009 0.00819900
4 14.025942 -0.02710800
5 8.740334 -0.05302100
6 4.634840 0.00500200
7 2.553374 0.26198600
8 1.321166 0.43354400
9 0.681285 0.32494700
10 0.349458 0.09234200
11 0.172773 0.00896400
12 0.063300 0.00118500
13 0.033969 0.00010400
P 13
1 96.215967 0.00004000
2 49.579340 -0.00013300
3 25.638009 -0.00095500
4 14.025942 0.00371900
5 8.740334 0.01886600
6 4.634840 -0.01207400
7 2.553374 -0.05710700
8 1.321166 -0.14643300
9 0.681285 -0.06736500
10 0.349458 -0.06825400
11 0.172773 0.40310300
12 0.063300 0.50266800
13 0.033969 0.26129100
P 13
1 96.215967 -0.00005300
2 49.579340 0.00002300
3 25.638009 0.00462900
4 14.025942 -0.00775500
5 8.740334 -0.10413300
6 4.634840 -0.01776200
7 2.553374 0.72821200
8 1.321166 0.21882600
9 0.681285 -0.49322300
10 0.349458 -0.83819200
11 0.172773 0.39840100
12 0.063300 0.66458900
13 0.033969 0.03301100
P 1
1 0.033969 1.00000000
D 11
1 89.989649 0.00005100
2 33.132961 0.00480400
3 15.879656 0.02948500
4 7.465803 0.08624900
5 3.551993 0.17972800
6 1.728185 0.26185000
7 0.850498 0.29179400
8 0.417673 0.25935600
9 0.201523 0.17494400
10 0.100711 0.06227800
11 0.058959 0.02765300
D 11
1 89.989649 -0.00003800
2 33.132961 -0.00459000
3 15.879656 -0.02756300
4 7.465803 -0.08277500
5 3.551993 -0.17349400
6 1.728185 -0.23618800
7 0.850498 -0.14922600
8 0.417673 0.04414500
9 0.201523 0.39050000
10 0.100711 0.20306400
11 0.058959 0.39800200
D 1
1 0.058959 1.00000000
F 1
1 1.138450 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
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
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 23:19:34 +02:00
CHROMIUM
S 13
1 73.977737 0.00086400
2 37.684349 -0.01159500
3 19.278723 0.09046700
4 12.130763 -0.02483700
5 7.453002 -0.33040700
6 3.756296 -0.20059800
7 2.084137 0.44976600
8 0.993314 0.64757500
9 0.483094 0.22902500
10 0.225854 0.00921700
11 0.115338 0.00113200
12 0.052134 -0.00036700
13 0.023679 0.00009200
S 13
1 73.977737 -0.00018300
2 37.684349 0.00270400
3 19.278723 -0.02265000
4 12.130763 0.00718100
5 7.453002 0.08770500
6 3.756296 0.04761600
7 2.084137 -0.12567200
8 0.993314 -0.24457100
9 0.483094 -0.19841900
10 0.225854 0.03088900
11 0.115338 0.42393500
12 0.052134 0.57694100
13 0.023679 0.14832300
S 13
1 73.977737 -0.00032700
2 37.684349 0.00530900
3 19.278723 -0.04690500
4 12.130763 0.01541100
5 7.453002 0.19169700
6 3.756296 0.09975900
7 2.084137 -0.33899400
8 0.993314 -0.69580600
9 0.483094 -0.00731500
10 0.225854 1.11859900
11 0.115338 0.71725700
12 0.052134 -0.86856500
13 0.023679 -0.46718600
S 1
1 0.023679 1.00000000
P 13
1 101.951240 0.00008800
2 52.309865 -0.00074700
3 27.142574 0.00713500
4 15.066862 -0.01470200
5 9.693669 -0.07335300
6 4.985710 0.01200700
7 2.761266 0.28311700
8 1.417673 0.44078600
9 0.728201 0.30677500
10 0.378189 0.08180400
11 0.189359 0.00883900
12 0.072301 0.00102200
13 0.037471 0.00032500
P 13
1 101.951240 0.00002800
2 52.309865 -0.00008500
3 27.142574 -0.00075100
4 15.066862 0.00084400
5 9.693669 0.02265600
6 4.985710 -0.01278100
7 2.761266 -0.06238600
8 1.417673 -0.14358100
9 0.728201 -0.06228100
10 0.378189 -0.05447100
11 0.189359 0.37713500
12 0.072301 0.47163300
13 0.037471 0.31162400
P 13
1 101.951240 -0.00013700
2 52.309865 0.00093200
3 27.142574 -0.00684500
4 15.066862 0.01983100
5 9.693669 0.04364700
6 4.985710 -0.01928900
7 2.761266 -0.28118700
8 1.417673 -0.37029800
9 0.728201 -0.19987300
10 0.378189 1.02855200
11 0.189359 0.42371100
12 0.072301 -0.80092600
13 0.037471 -0.14191000
P 1
1 0.037471 1.00000000
D 11
1 120.683729 -0.00000600
2 42.646591 0.00311100
3 21.154405 0.02864100
4 9.708242 0.07622200
5 4.614990 0.17059500
6 2.243726 0.26690800
7 1.086491 0.31103900
8 0.524700 0.26731200
9 0.255752 0.16333600
10 0.121497 0.06278200
11 0.054339 0.00787200
D 11
1 120.683729 0.00001700
2 42.646591 -0.00357600
3 21.154405 -0.03147600
4 9.708242 -0.08758300
5 4.614990 -0.19574000
6 2.243726 -0.27013200
7 1.086491 -0.17003400
8 0.524700 0.14341200
9 0.255752 0.40868700
10 0.121497 0.37025700
11 0.054339 0.12311200
D 1
1 0.054339 1.00000000
F 1
1 1.112997 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
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
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 23:19:34 +02:00
MANGANESE
S 13
1 76.008334 0.00099300
2 39.277974 -0.01479600
3 20.405805 0.12071000
4 12.218680 -0.12400100
5 7.182690 -0.32020000
6 3.850780 -0.10562200
7 2.142489 0.47272100
8 1.049631 0.62038700
9 0.508682 0.20455300
10 0.192243 0.00592400
11 0.108899 -0.00009700
12 0.053425 -0.00018500
13 0.025236 0.00006100
S 13
1 76.008334 -0.00019900
2 39.277974 0.00335200
3 20.405805 -0.02941300
4 12.218680 0.03209100
5 7.182690 0.08315200
6 3.850780 0.02128300
7 2.142489 -0.12998900
8 1.049631 -0.23900600
9 0.508682 -0.18031500
10 0.192243 0.11014800
11 0.108899 0.40442600
12 0.053425 0.51730700
13 0.025236 0.14813900
S 13
1 76.008334 -0.00009100
2 39.277974 0.00537400
3 20.405805 -0.05849400
4 12.218680 0.05634500
5 7.182690 0.22787400
6 3.850780 -0.00842000
7 2.142489 -0.32077700
8 1.049631 -0.81313700
9 0.508682 0.32647500
10 0.192243 1.44754000
11 0.108899 0.02132100
12 0.053425 -0.67832300
13 0.025236 -0.45282800
S 1
1 0.025236 1.00000000
P 13
1 113.479709 0.00010300
2 58.160819 -0.00089400
3 30.043076 0.00884400
4 16.753323 -0.01968500
5 10.705604 -0.06919000
6 5.557903 0.01150800
7 3.080151 0.28231300
8 1.582963 0.43867800
9 0.810922 0.30984300
10 0.413396 0.08394500
11 0.195480 0.00751700
12 0.072688 0.00110000
13 0.035877 0.00029000
P 13
1 113.479709 0.00001900
2 58.160819 -0.00002400
3 30.043076 -0.00122400
4 16.753323 0.00232000
5 10.705604 0.02075800
6 5.557903 -0.01157200
7 3.080151 -0.06291900
8 1.582963 -0.13675400
9 0.810922 -0.06729500
10 0.413396 -0.03102400
11 0.195480 0.37898100
12 0.072688 0.50782400
13 0.035877 0.26094100
P 13
1 113.479709 -0.00019700
2 58.160819 0.00135400
3 30.043076 -0.01010200
4 16.753323 0.03060300
5 10.705604 0.04620000
6 5.557903 -0.01758800
7 3.080151 -0.39592000
8 1.582963 -0.41909300
9 0.810922 0.07501700
10 0.413396 1.09298600
11 0.195480 0.00868000
12 0.072688 -0.75636900
13 0.035877 -0.04514900
P 1
1 0.035877 1.00000000
D 11
1 132.688182 0.00003000
2 45.266024 0.00529400
3 23.267336 0.02914300
4 10.605694 0.07677500
5 5.074684 0.16855100
6 2.469857 0.25683200
7 1.205883 0.28989100
8 0.590569 0.25715400
9 0.292055 0.18172600
10 0.149190 0.08998600
11 0.076511 0.03459500
D 11
1 132.688182 -0.00002100
2 45.266024 -0.00544900
3 23.267336 -0.02903200
4 10.605694 -0.07982500
5 5.074684 -0.17441500
6 2.469857 -0.25340400
7 1.205883 -0.17430500
8 0.590569 0.04508100
9 0.292055 0.34576000
10 0.149190 0.26372500
11 0.076511 0.37171500
D 1
1 0.076511 1.00000000
F 1
1 1.357898 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
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
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 23:19:34 +02:00
IRON
S 13
1 84.322332 0.00078500
2 44.203528 -0.01278100
3 23.288963 0.10463500
4 13.385163 -0.11938500
5 7.518052 -0.33980400
6 4.101835 -0.04999400
7 2.253571 0.47695500
8 1.134924 0.59322200
9 0.561550 0.20015100
10 0.201961 0.00859100
11 0.108698 -0.00218800
12 0.053619 0.00067700
13 0.025823 -0.00014400
S 13
1 84.322332 -0.00016200
2 44.203528 0.00292100
3 23.288963 -0.02546600
4 13.385163 0.03118200
5 7.518052 0.08684900
6 4.101835 0.00684600
7 2.253571 -0.13185600
8 1.134924 -0.22774600
9 0.561550 -0.17307900
10 0.201961 0.13614200
11 0.108698 0.43401300
12 0.053619 0.47755500
13 0.025823 0.12880400
S 13
1 84.322332 0.00000200
2 44.203528 0.00410300
3 23.288963 -0.04684000
4 13.385163 0.05283300
5 7.518052 0.21809400
6 4.101835 -0.04499900
7 2.253571 -0.28738600
8 1.134924 -0.71322000
9 0.561550 0.24917400
10 0.201961 1.29987200
11 0.108698 0.19211900
12 0.053619 -0.65861600
13 0.025823 -0.52104700
S 1
1 0.025823 1.00000000
P 13
1 125.092775 0.00005600
2 65.211589 -0.00057200
3 34.437599 0.00738800
4 18.930704 -0.02848100
5 10.873415 -0.06300500
6 6.012172 0.02485500
7 3.372205 0.27747400
8 1.768641 0.42538600
9 0.914516 0.31414500
10 0.460895 0.09042200
11 0.204490 0.00697700
12 0.074741 0.00115400
13 0.035671 0.00030300
P 13
1 125.092775 0.00002500
2 65.211589 -0.00007000
3 34.437599 -0.00104200
4 18.930704 0.00512700
5 10.873415 0.01840400
6 6.012172 -0.01469200
7 3.372205 -0.06130700
8 1.768641 -0.12863800
9 0.914516 -0.07063700
10 0.460895 -0.01631400
11 0.204490 0.38070200
12 0.074741 0.52307100
13 0.035671 0.23576500
P 13
1 125.092775 -0.00019700
2 65.211589 0.00125100
3 34.437599 -0.00915400
4 18.930704 0.03820100
5 10.873415 0.04309700
6 6.012172 -0.02947500
7 3.372205 -0.42699600
8 1.768641 -0.39484000
9 0.914516 0.07723000
10 0.460895 1.11988100
11 0.204490 -0.06649400
12 0.074741 -0.72158300
13 0.035671 -0.00569500
P 1
1 0.035671 1.00000000
D 11
1 152.736742 0.00002900
2 50.772485 0.00523800
3 26.253589 0.02932500
4 12.137022 0.07490100
5 5.853719 0.16341100
6 2.856224 0.25105700
7 1.386132 0.28760300
8 0.670802 0.25186200
9 0.330280 0.18673600
10 0.170907 0.09357000
11 0.086794 0.07381100
D 11
1 152.736742 -0.00002600
2 50.772485 -0.00632900
3 26.253589 -0.03439800
4 12.137022 -0.09176500
5 5.853719 -0.20159200
6 2.856224 -0.28393000
7 1.386132 -0.16198100
8 0.670802 0.12882200
9 0.330280 0.36016000
10 0.170907 0.27759200
11 0.086794 0.26140300
D 1
1 0.086794 1.00000000
F 1
1 1.696126 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
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
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 23:19:34 +02:00
COBALT
S 13
1 90.663831 0.00077400
2 46.961414 -0.01131600
3 24.110274 0.10120900
4 14.430881 -0.08164200
5 8.757423 -0.35481200
6 4.484459 -0.09036200
7 2.519739 0.49817400
8 1.236850 0.60412300
9 0.601882 0.19077500
10 0.223338 0.00657800
11 0.123422 -0.00090500
12 0.059941 0.00017100
13 0.027978 -0.00002500
S 13
1 90.663831 -0.00015400
2 46.961414 0.00252500
3 24.110274 -0.02444300
4 14.430881 0.02220000
5 8.757423 0.08841600
6 4.484459 0.01682000
7 2.519739 -0.13458200
8 1.236850 -0.23129500
9 0.601882 -0.16398600
10 0.223338 0.12133700
11 0.123422 0.40241400
12 0.059941 0.50611300
13 0.027978 0.14543600
S 13
1 90.663831 -0.00004700
2 46.961414 0.00365400
3 24.110274 -0.04613200
4 14.430881 0.03648300
5 8.757423 0.21726500
6 4.484459 -0.01188300
7 2.519739 -0.32468800
8 1.236850 -0.68058100
9 0.601882 0.25693600
10 0.223338 1.22400500
11 0.123422 0.23683700
12 0.059941 -0.60406400
13 0.027978 -0.57494700
S 1
1 0.027978 1.00000000
P 13
1 139.038145 0.00007500
2 71.928971 -0.00062700
3 37.806311 0.00571900
4 21.054252 -0.00931000
5 12.973193 -0.08385700
6 6.791461 0.01239400
7 3.794018 0.28198700
8 1.960649 0.43417900
9 1.006283 0.31340900
10 0.509539 0.08977800
11 0.233091 0.00740500
12 0.083890 0.00098000
13 0.039802 0.00027400
P 13
1 139.038145 0.00002500
2 71.928971 -0.00008400
3 37.806311 -0.00048500
4 21.054252 0.00009500
5 12.973193 0.02240200
6 6.791461 -0.01153400
7 3.794018 -0.05686600
8 1.960649 -0.12607000
9 1.006283 -0.06088900
10 0.509539 -0.03508600
11 0.233091 0.35184700
12 0.083890 0.51044900
13 0.039802 0.28970700
P 13
1 139.038145 -0.00023800
2 71.928971 0.00148900
3 37.806311 -0.00872300
4 21.054252 0.02453800
5 12.973193 0.06085600
6 6.791461 -0.02038000
7 3.794018 -0.43019500
8 1.960649 -0.40769200
9 1.006283 0.08532600
10 0.509539 1.07332600
11 0.233091 0.01506700
12 0.083890 -0.71963100
13 0.039802 -0.02460300
P 1
1 0.039802 1.00000000
D 11
1 160.444504 0.00003400
2 52.598830 0.00655300
3 27.491581 0.03618500
4 12.745988 0.08302600
5 6.184310 0.17696000
6 3.029146 0.26399000
7 1.474099 0.29244700
8 0.714391 0.24959700
9 0.348520 0.17163700
10 0.174166 0.08064900
11 0.087891 0.04121200
D 11
1 160.444504 -0.00003100
2 52.598830 -0.00786900
3 27.491581 -0.04199200
4 12.745988 -0.10138800
5 6.184310 -0.21699600
6 3.029146 -0.28396200
7 1.474099 -0.12717900
8 0.714391 0.17712500
9 0.348520 0.37559600
10 0.174166 0.28463100
11 0.087891 0.20027700
D 1
1 0.087891 1.00000000
F 1
1 2.012568 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
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
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 23:19:34 +02:00
NICKEL
S 13
1 97.161835 0.00070900
2 51.187866 -0.01239900
3 26.996725 0.10722000
4 15.523536 -0.12455600
5 8.916168 -0.35102300
6 4.795806 -0.02575800
7 2.619926 0.49894800
8 1.330111 0.56898600
9 0.668901 0.19112100
10 0.230439 0.01027800
11 0.121518 -0.00362700
12 0.057951 0.00129500
13 0.027201 -0.00030700
S 13
1 97.161835 -0.00014000
2 51.187866 0.00275600
3 26.996725 -0.02548200
4 15.523536 0.03218200
5 8.916168 0.08622600
6 4.795806 0.00110400
7 2.619926 -0.13579000
8 1.330111 -0.21572400
9 0.668901 -0.15836700
10 0.230439 0.14349900
11 0.121518 0.44367200
12 0.057951 0.47255800
13 0.027201 0.11017300
S 13
1 97.161835 0.00012100
2 51.187866 0.00332200
3 26.996725 -0.04578500
4 15.523536 0.05341500
5 8.916168 0.22227000
6 4.795806 -0.07306500
7 2.619926 -0.29399800
8 1.330111 -0.66893800
9 0.668901 0.29750400
10 0.230439 1.23374800
11 0.121518 0.12931700
12 0.057951 -0.60340700
13 0.027201 -0.53306200
S 1
1 0.027201 1.00000000
P 13
1 148.087630 0.00005500
2 77.452187 -0.00054800
3 40.915636 0.00697900
4 22.575667 -0.02365800
5 13.218268 -0.07568200
6 7.232093 0.02725300
7 4.054870 0.28477800
8 2.122089 0.42763200
9 1.092769 0.30993700
10 0.548240 0.08853500
11 0.238886 0.00642700
12 0.084667 0.00070800
13 0.038921 0.00018600
P 13
1 148.087630 0.00002700
2 77.452187 -0.00008800
3 40.915636 -0.00077300
4 22.575667 0.00334500
5 13.218268 0.01940500
6 7.232093 -0.01428800
7 4.054870 -0.05452700
8 2.122089 -0.11645400
9 1.092769 -0.06023600
10 0.548240 -0.02392800
11 0.238886 0.34786900
12 0.084667 0.52262600
13 0.038921 0.27647100
P 13
1 148.087630 -0.00023700
2 77.452187 0.00145600
3 40.915636 -0.00974500
4 22.575667 0.03779900
5 13.218268 0.05252100
6 7.232093 -0.03500600
7 4.054870 -0.45557700
8 2.122089 -0.36830600
9 1.092769 0.10039200
10 0.548240 1.07665200
11 0.238886 -0.04532600
12 0.084667 -0.70318600
13 0.038921 0.00458000
P 1
1 0.038921 1.00000000
D 11
1 177.900125 0.00004900
2 57.372112 0.00751900
3 29.881432 0.03645500
4 13.971757 0.08690100
5 6.841152 0.18056800
6 3.379983 0.26818700
7 1.651827 0.29675600
8 0.799251 0.25155800
9 0.388057 0.16231900
10 0.191191 0.07211900
11 0.093358 0.02368900
D 11
1 177.900125 -0.00005300
2 57.372112 -0.00885000
3 29.881432 -0.04191600
4 13.971757 -0.10469100
5 6.841152 -0.21946400
6 3.379983 -0.28371200
7 1.651827 -0.12212700
8 0.799251 0.19012300
9 0.388057 0.37659800
10 0.191191 0.29512200
11 0.093358 0.17825200
D 1
1 0.093358 1.00000000
F 1
1 2.317543 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
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
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 23:19:34 +02:00
COPPER
S 13
1 104.471138 0.00074100
2 55.955221 -0.01395300
3 30.553953 0.10526600
4 16.942394 -0.12939900
5 9.452707 -0.36273800
6 5.174537 0.01326600
7 2.779171 0.48928800
8 1.441817 0.56208800
9 0.710674 0.19004700
10 0.241540 0.00563500
11 0.129621 -0.00058200
12 0.059229 -0.00002400
13 0.027110 0.00003000
S 13
1 104.471138 -0.00013300
2 55.955221 0.00299900
3 30.553953 -0.02431000
4 16.942394 0.03198600
5 9.452707 0.08914900
6 5.174537 -0.01075000
7 2.779171 -0.12822400
8 1.441817 -0.21572000
9 0.710674 -0.14955900
10 0.241540 0.14291700
11 0.129621 0.44630700
12 0.059229 0.48464300
13 0.027110 0.09306900
S 13
1 104.471138 0.00021000
2 55.955221 0.00380600
3 30.553953 -0.04731200
4 16.942394 0.05995700
5 9.452707 0.25064200
6 5.174537 -0.11910200
7 2.779171 -0.31406900
8 1.441817 -0.68930000
9 0.710674 0.40305000
10 0.241540 1.27044000
11 0.129621 -0.02902900
12 0.059229 -0.62215700
13 0.027110 -0.44207400
S 1
1 0.027110 1.00000000
P 13
1 159.152840 0.00002600
2 83.322776 -0.00040200
3 44.840311 0.00740500
4 25.020360 -0.03071400
5 13.610016 -0.07434800
6 7.761318 0.04343000
7 4.303947 0.28970300
8 2.290080 0.41346700
9 1.202173 0.30376200
10 0.607647 0.09349400
11 0.257656 0.00666300
12 0.090897 0.00056700
13 0.041925 0.00017600
P 13
1 159.152840 0.00003400
2 83.322776 -0.00012900
3 44.840311 -0.00080200
4 25.020360 0.00474700
5 13.610016 0.01859500
6 7.761318 -0.01769200
7 4.303947 -0.05261400
8 2.290080 -0.11034900
9 1.202173 -0.05470100
10 0.607647 -0.02665500
11 0.257656 0.33588000
12 0.090897 0.50947800
13 0.041925 0.30255900
P 13
1 159.152840 -0.00022800
2 83.322776 0.00141400
3 44.840311 -0.01029000
4 25.020360 0.04389600
5 13.610016 0.05286500
6 7.761318 -0.05656500
7 4.303947 -0.48071500
8 2.290080 -0.31598400
9 1.202173 0.07567900
10 0.607647 1.06074700
11 0.257656 -0.00806100
12 0.090897 -0.70160100
13 0.041925 0.00694100
P 1
1 0.041925 1.00000000
D 11
1 226.693527 0.00001500
2 73.010278 0.00410800
3 38.536518 0.02822300
4 18.726700 0.06932300
5 9.155485 0.15604500
6 4.540884 0.25123800
7 2.241175 0.29746300
8 1.085869 0.27498100
9 0.510612 0.19309800
10 0.229608 0.08639300
11 0.095781 0.01464500
D 11
1 226.693527 -0.00001300
2 73.010278 -0.00525200
3 38.536518 -0.03498200
4 18.726700 -0.08895000
5 9.155485 -0.20719400
6 4.540884 -0.30259700
7 2.241175 -0.17932700
8 1.085869 0.16906900
9 0.510612 0.40590400
10 0.229608 0.34187100
11 0.095781 0.11708000
D 1
1 0.095781 1.00000000
F 1
1 2.739578 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
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
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 23:19:34 +02:00
ZINC
S 13
1 114.485022 0.00042900
2 61.996430 -0.01933900
3 40.117132 0.08625400
4 20.119649 -0.08895500
5 10.171676 -0.40267100
6 5.601641 0.06730400
7 2.864122 0.47921500
8 1.592779 0.50396000
9 0.826525 0.22208800
10 0.263975 0.01220300
11 0.145302 -0.00430000
12 0.068195 0.00124300
13 0.031465 -0.00026700
S 13
1 114.485022 -0.00010900
2 61.996430 0.00445900
3 40.117132 -0.02006700
4 20.119649 0.02233800
5 10.171676 0.09669800
6 5.601641 -0.02196600
7 2.864122 -0.12876800
8 1.592779 -0.18170600
9 0.826525 -0.16231100
10 0.263975 0.11626400
11 0.145302 0.41131400
12 0.068195 0.49425700
13 0.031465 0.13810300
S 13
1 114.485022 0.00066600
2 61.996430 0.00626900
3 40.117132 -0.04660300
4 20.119649 0.05039900
5 10.171676 0.36349300
6 5.601641 -0.24284000
7 2.864122 -0.38228100
8 1.592779 -0.86156700
9 0.826525 0.70607700
10 0.263975 1.49500100
11 0.145302 -0.45399400
12 0.068195 -0.59782200
13 0.031465 -0.25611700
S 1
1 0.031465 1.00000000
P 13
1 158.770986 -0.00015300
2 75.802876 0.00189300
3 44.547824 0.01046100
4 31.445269 -0.04514100
5 13.080125 -0.08420100
6 7.788616 0.10497300
7 4.195040 0.30771400
8 2.362276 0.36856300
9 1.302584 0.28633600
10 0.660704 0.09515600
11 0.249042 0.00585100
12 0.091781 -0.00003400
13 0.048931 0.00025200
P 13
1 158.770986 0.00005300
2 75.802876 -0.00057100
3 44.547824 -0.00107300
4 31.445269 0.00746300
5 13.080125 0.01867600
6 7.788616 -0.02809000
7 4.195040 -0.05443800
8 2.362276 -0.09374400
9 1.302584 -0.05416900
10 0.660704 -0.00797200
11 0.249042 0.35619800
12 0.091781 0.41239900
13 0.048931 0.36132100
P 13
1 158.770986 -0.00017000
2 75.802876 0.00060400
3 44.547824 -0.01998700
4 31.445269 0.06115300
5 13.080125 0.06731700
6 7.788616 -0.13921100
7 4.195040 -0.52704100
8 2.362276 -0.17619400
9 1.302584 0.03712900
10 0.660704 1.07932200
11 0.249042 -0.05014900
12 0.091781 -0.68897100
13 0.048931 0.03733100
P 1
1 0.048931 1.00000000
D 11
1 270.014061 -0.00001600
2 100.161579 0.00069600
3 43.530609 0.01353600
4 21.262419 0.06935000
5 10.577821 0.14955900
6 5.343620 0.23958800
7 2.704857 0.28674400
8 1.353018 0.27145900
9 0.660873 0.20242600
10 0.309149 0.10330700
11 0.133879 0.02321100
D 11
1 270.014061 0.00001300
2 100.161579 -0.00088900
3 43.530609 -0.01864000
4 21.262419 -0.09464600
5 10.577821 -0.21565900
6 5.343620 -0.32246900
7 2.704857 -0.19752900
8 1.353018 0.16444800
9 0.660873 0.41001700
10 0.309149 0.32783800
11 0.133879 0.10574900
D 1
1 0.133879 1.00000000
F 1
1 3.171936 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
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
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 23:19:34 +02:00
Added hydrogen in ccECP
2020-05-11 10:21:01 +02:00
$END
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