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qp2/data/basis/cc-pcvtz_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 1.308177 1.00000000
S 1
1 0.824788 1.00000000
S 1
1 0.520018 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
S 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.065911 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
S 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.031297 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
S 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.014861 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
P 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 1.784995 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
P 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.787254 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
P 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.347210 1.00000000
P 1
1 0.065260 1.00000000
P 1
1 0.028736 1.00000000
P 1
1 0.012653 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
D 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 1.794937 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
D 1
Add ccECP data
2020-05-07 01:16:13 +02:00
1 0.589584 1.00000000
D 1
1 0.067129 1.00000000
D 1
1 0.011669 1.00000000
F 1
1 1.176422 1.00000000
F 1
1 0.070437 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
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 1.633930 1.00000000
S 1
1 0.957624 1.00000000
S 1
1 0.561250 1.00000000
S 1
1 0.090426 1.00000000
S 1
1 0.042935 1.00000000
S 1
1 0.019981 1.00000000
P 1
1 2.317268 1.00000000
P 1
1 1.045363 1.00000000
P 1
1 0.471583 1.00000000
P 1
1 0.125510 1.00000000
P 1
1 0.053549 1.00000000
P 1
1 0.022081 1.00000000
D 1
1 1.277696 1.00000000
D 1
1 0.475378 1.00000000
D 1
1 0.127163 1.00000000
D 1
1 0.038262 1.00000000
F 1
1 1.454974 1.00000000
F 1
1 0.136800 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 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 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 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 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 1
1 0.021542 1.00000000
F 1
1 0.173012 1.00000000
F 1
1 0.742579 1.00000000
G 1
1 0.413265 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
S 1
1 0.693020 1.00000000
S 1
1 2.017719 1.00000000
P 1
1 0.772305 1.00000000
P 1
1 3.139671 1.00000000
D 1
1 0.858283 1.00000000
D 1
1 1.676449 1.00000000
F 1
1 2.198729 1.00000000
G 1
1 2.006030 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
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 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 13
1 84.914002 -0.00025700
2 42.855051 0.00172500
3 21.700131 -0.01264600
4 12.214690 0.02906200
5 8.319164 0.05897900
6 4.091071 0.03080600
7 2.286543 -0.52437300
8 1.159810 -0.72096800
9 0.591343 1.02320400
10 0.312862 1.97387400
11 0.184828 -2.80509200
12 0.068590 0.60795400
13 0.026791 0.44765300
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 11
1 77.434559 0.00001000
2 27.708477 0.00618700
3 12.914284 0.04263000
4 6.062674 0.12752400
5 2.863898 0.24828900
6 1.386559 0.25976100
7 0.677058 -0.07079400
8 0.329864 -0.51939600
9 0.159474 -0.37365800
10 0.076174 0.45506700
11 0.028570 0.48958600
D 1
1 0.028570 1.00000000
F 1
1 0.291553 1.00000000
F 1
1 1.269061 1.00000000
G 1
1 0.707265 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
S 1
1 0.790662 1.00000000
S 1
1 2.191541 1.00000000
P 1
1 0.902705 1.00000000
P 1
1 3.650546 1.00000000
D 1
1 2.318162 1.00000000
D 1
1 5.672148 1.00000000
F 1
1 3.186116 1.00000000
G 1
1 2.521341 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
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 13
1 68.577621 -0.00076500
2 34.937147 0.01452900
3 17.939491 -0.13961800
4 11.262123 0.06307300
5 6.776264 0.70419300
6 3.524091 -0.01160200
7 1.938421 -2.31160400
8 0.927153 0.76826900
9 0.448420 2.16892000
10 0.209668 -1.06267100
11 0.103660 -1.21815100
12 0.050630 0.34080900
13 0.024201 0.71332200
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 13
1 96.215967 -0.00126200
2 49.579340 0.00641900
3 25.638009 -0.02122900
4 14.025942 0.11577700
5 8.740334 -0.42074000
6 4.634840 0.19774200
7 2.553374 1.57560000
8 1.321166 -1.06791300
9 0.681285 -1.31008300
10 0.349458 1.19114700
11 0.172773 0.55051600
12 0.063300 -0.71878800
13 0.033969 -0.15744100
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 11
1 89.989649 0.00012800
2 33.132961 0.00665200
3 15.879656 0.04463500
4 7.465803 0.12255900
5 3.551993 0.31114700
6 1.728185 0.28881300
7 0.850498 -0.14224600
8 0.417673 -0.61373700
9 0.201523 -0.12391600
10 0.100711 -0.02023500
11 0.058959 0.73325900
D 1
1 0.058959 1.00000000
F 1
1 0.552620 1.00000000
F 1
1 2.328788 1.00000000
G 1
1 1.977796 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
S 1
1 0.500174 1.00000000
S 1
1 1.490795 1.00000000
P 1
1 1.552979 1.00000000
P 1
1 4.879132 1.00000000
D 1
1 1.563648 1.00000000
D 1
1 2.740176 1.00000000
F 1
1 4.698117 1.00000000
G 1
1 4.370840 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
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 13
1 73.977737 -0.00069800
2 37.684349 0.01020700
3 19.278723 -0.09126100
4 12.130763 0.05220700
5 7.453002 0.34216400
6 3.756296 0.17486600
7 2.084137 -0.99425800
8 0.993314 -1.19060400
9 0.483094 2.27183400
10 0.225854 1.00301300
11 0.115338 -2.60523500
12 0.052134 0.26515800
13 0.023679 0.90228600
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 13
1 101.951240 0.00002700
2 52.309865 0.00018000
3 27.142574 -0.00574200
4 15.066862 0.02041900
5 9.693669 0.10052700
6 4.985710 -0.10060800
7 2.761266 -0.60774600
8 1.417673 -0.60170500
9 0.728201 1.45090500
10 0.378189 0.67229900
11 0.189359 -1.90482300
12 0.072301 0.66581400
13 0.037471 0.34852200
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 11
1 120.683729 0.00004000
2 42.646591 -0.00518100
3 21.154405 -0.04339300
4 9.708242 -0.12773400
5 4.614990 -0.28207000
6 2.243726 -0.28839000
7 1.086491 0.16826900
8 0.524700 0.67306200
9 0.255752 0.09919600
10 0.121497 -0.57061200
11 0.054339 -0.29719700
D 1
1 0.054339 1.00000000
F 1
1 0.558910 1.00000000
F 1
1 2.345290 1.00000000
G 1
1 1.422099 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
S 1
1 1.024744 1.00000000
S 1
1 2.833892 1.00000000
P 1
1 1.196915 1.00000000
P 1
1 4.766939 1.00000000
D 1
1 1.632674 1.00000000
D 1
1 2.942314 1.00000000
F 1
1 5.326814 1.00000000
G 1
1 3.919920 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
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 13
1 76.008334 -0.00052600
2 39.277974 0.01138000
3 20.405805 -0.11603400
4 12.218680 0.14932900
5 7.182690 0.36015400
6 3.850780 0.02517400
7 2.142489 -1.17012500
8 1.049631 -0.87212300
9 0.508682 2.55063300
10 0.192243 0.09034300
11 0.108899 -2.21058800
12 0.053425 0.47058200
13 0.025236 0.83217500
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 13
1 113.479709 0.00001400
2 58.160819 0.00042100
3 30.043076 -0.00857300
4 16.753323 0.03879700
5 10.705604 0.09933800
6 5.557903 -0.14444500
7 3.080151 -0.82118200
8 1.582963 -0.25078500
9 0.810922 1.79017000
10 0.413396 -0.39954700
11 0.195480 -1.29438200
12 0.072688 0.84704700
13 0.035877 0.15171000
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 11
1 132.688182 0.00006000
2 45.266024 0.00838500
3 23.267336 0.04580000
4 10.605694 0.12921500
5 5.074684 0.28432700
6 2.469857 0.27076000
7 1.205883 -0.10159100
8 0.590569 -0.58067700
9 0.292055 -0.18169600
10 0.149190 0.02100300
11 0.076511 0.72365800
D 1
1 0.076511 1.00000000
F 1
1 0.677099 1.00000000
F 1
1 2.824255 1.00000000
G 1
1 1.740920 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
S 1
1 1.199951 1.00000000
S 1
1 3.121964 1.00000000
P 1
1 1.467265 1.00000000
P 1
1 5.604722 1.00000000
D 1
1 1.999257 1.00000000
D 1
1 3.454746 1.00000000
F 1
1 6.309190 1.00000000
G 1
1 4.628708 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
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 13
1 84.322332 0.00001200
2 44.203528 0.00759800
3 23.288963 -0.09413300
4 13.385163 0.12765500
5 7.518052 0.43559800
6 4.101835 -0.14791100
7 2.253571 -1.08447700
8 1.134924 -0.88700300
9 0.561550 2.44994600
10 0.201961 0.16797600
11 0.108698 -2.11466800
12 0.053619 0.45257900
13 0.025823 0.80144400
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 13
1 125.092775 0.00026400
2 65.211589 -0.00107600
3 34.437599 -0.00259100
4 18.930704 0.03551900
5 10.873415 0.11955400
6 6.012172 -0.20471400
7 3.372205 -0.76062700
8 1.768641 -0.26274000
9 0.914516 1.77903000
10 0.460895 -0.46274200
11 0.204490 -1.24103000
12 0.074741 0.94098700
13 0.035671 0.08349600
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 11
1 152.736742 0.00005100
2 50.772485 0.00876900
3 26.253589 0.04792100
4 12.137022 0.13247500
5 5.853719 0.29727900
6 2.856224 0.27501800
7 1.386132 -0.22284200
8 0.670802 -0.61906700
9 0.330280 -0.07629000
10 0.170907 0.25605600
11 0.086794 0.54148200
D 1
1 0.086794 1.00000000
F 1
1 0.824745 1.00000000
F 1
1 3.385699 1.00000000
G 1
1 2.137024 1.00000000
Add ccECP data
2020-05-07 01:16:13 +02:00
S 1
1 1.360370 1.00000000
S 1
1 3.337166 1.00000000
P 1