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qp2
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Added copper to cc-pcvdz

This commit is contained in:
Anthony Scemama 2023-02-06 13:49:10 +01:00
parent bdbcdf13f6
commit a1518175cb
2 changed files with 264 additions and 2 deletions
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264
data/basis/cc-pcvdz
View File

@ -991,4 +991,266 @@ D 1
1 1.3743000 1.0000000
D 1
1 0.0537000 1.00000000
$END
COPPER
S 20
1 5.430321E+06 7.801026E-06
2 8.131665E+05 6.065666E-05
3 1.850544E+05 3.188964E-04
4 5.241466E+04 1.344687E-03
5 1.709868E+04 4.869050E-03
6 6.171994E+03 1.561013E-02
7 2.406481E+03 4.452077E-02
8 9.972584E+02 1.103111E-01
9 4.339289E+02 2.220342E-01
10 1.962869E+02 3.133739E-01
11 9.104280E+01 2.315121E-01
12 4.138425E+01 7.640920E-02
13 1.993278E+01 1.103818E-01
14 9.581891E+00 1.094372E-01
15 4.234516E+00 1.836311E-02
16 1.985814E+00 -6.043084E-04
17 8.670830E-01 5.092245E-05
18 1.813390E-01 -5.540730E-05
19 8.365700E-02 3.969482E-05
20 3.626700E-02 -1.269538E-05
S 20
1 5.430321E+06 -4.404706E-06
2 8.131665E+05 -3.424801E-05
3 1.850544E+05 -1.801238E-04
4 5.241466E+04 -7.600455E-04
5 1.709868E+04 -2.759348E-03
6 6.171994E+03 -8.900970E-03
7 2.406481E+03 -2.579378E-02
8 9.972584E+02 -6.623861E-02
9 4.339289E+02 -1.445927E-01
10 1.962869E+02 -2.440110E-01
11 9.104280E+01 -2.504837E-01
12 4.138425E+01 2.852577E-02
13 1.993278E+01 5.115874E-01
14 9.581891E+00 4.928061E-01
15 4.234516E+00 8.788437E-02
16 1.985814E+00 -5.820281E-03
17 8.670830E-01 2.013508E-04
18 1.813390E-01 -5.182553E-04
19 8.365700E-02 3.731503E-04
20 3.626700E-02 -1.193171E-04
S 20
1 5.430321E+06 9.704682E-07
2 8.131665E+05 7.549245E-06
3 1.850544E+05 3.968892E-05
4 5.241466E+04 1.677200E-04
5 1.709868E+04 6.095101E-04
6 6.171994E+03 1.978846E-03
7 2.406481E+03 5.798049E-03
8 9.972584E+02 1.534158E-02
9 4.339289E+02 3.540484E-02
10 1.962869E+02 6.702098E-02
11 9.104280E+01 8.026945E-02
12 4.138425E+01 -1.927231E-02
13 1.993278E+01 -3.160129E-01
14 9.581891E+00 -4.573162E-01
15 4.234516E+00 1.550841E-01
16 1.985814E+00 7.202872E-01
17 8.670830E-01 3.885122E-01
18 1.813390E-01 1.924326E-02
19 8.365700E-02 -7.103807E-03
20 3.626700E-02 3.272906E-03
S 20
1 5.430321E+06 -1.959354E-07
2 8.131665E+05 -1.523472E-06
3 1.850544E+05 -8.014808E-06
4 5.241466E+04 -3.383992E-05
5 1.709868E+04 -1.231191E-04
6 6.171994E+03 -3.992085E-04
7 2.406481E+03 -1.171900E-03
8 9.972584E+02 -3.096141E-03
9 4.339289E+02 -7.171993E-03
10 1.962869E+02 -1.356621E-02
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13 1.993278E+01 6.693964E-02
14 9.581891E+00 1.028221E-01
15 4.234516E+00 -4.422945E-02
16 1.985814E+00 -2.031191E-01
17 8.670830E-01 -2.230022E-01
18 1.813390E-01 2.517975E-01
19 8.365700E-02 5.650091E-01
20 3.626700E-02 3.247243E-01
S 20
1 5.430321E+06 -7.508267E-07
2 8.131665E+05 -5.972018E-06
3 1.850544E+05 -3.039682E-05
4 5.241466E+04 -1.340405E-04
5 1.709868E+04 -4.615778E-04
6 6.171994E+03 -1.601064E-03
7 2.406481E+03 -4.330942E-03
8 9.972584E+02 -1.265434E-02
9 4.339289E+02 -2.586864E-02
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13 1.993278E+01 3.586116E-01
14 9.581891E+00 3.885818E-01
15 4.234516E+00 -3.057106E-01
16 1.985814E+00 -2.069896E+00
17 8.670830E-01 2.431774E+00
18 1.813390E-01 -2.121974E-02
19 8.365700E-02 -1.820251E+00
20 3.626700E-02 1.434585E+00
S 20
1 5.430321E+06 -3.532229E-07
2 8.131665E+05 -2.798812E-06
3 1.850544E+05 -1.432517E-05
4 5.241466E+04 -6.270946E-05
5 1.709868E+04 -2.179490E-04
6 6.171994E+03 -7.474316E-04
7 2.406481E+03 -2.049271E-03
8 9.972584E+02 -5.885203E-03
9 4.339289E+02 -1.226885E-02
10 1.962869E+02 -2.683147E-02
11 9.104280E+01 -2.479261E-02
12 4.138425E+01 -5.984746E-03
13 1.993278E+01 1.557124E-01
14 9.581891E+00 1.436683E-01
15 4.234516E+00 8.374103E-03
16 1.985814E+00 -7.460711E-01
17 8.670830E-01 1.244367E-01
18 1.813390E-01 1.510110E+00
19 8.365700E-02 -3.477122E-01
20 3.626700E-02 -9.774169E-01
S 1
1 3.626700E-02 1.000000E+00
S 1
1 0.0157200 1.0000000
P 16
1 2.276057E+04 4.000000E-05
2 5.387679E+03 3.610000E-04
3 1.749945E+03 2.083000E-03
4 6.696653E+02 9.197000E-03
5 2.841948E+02 3.266000E-02
6 1.296077E+02 9.379500E-02
7 6.225415E+01 2.082740E-01
8 3.092964E+01 3.339930E-01
9 1.575827E+01 3.324930E-01
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11 4.046921E+00 2.127100E-02
12 1.967869E+00 -1.690000E-03
13 9.252950E-01 -1.516000E-03
14 3.529920E-01 -2.420000E-04
15 1.273070E-01 2.300000E-05
16 4.435600E-02 -9.000000E-06
P 16
1 2.276057E+04 -1.500000E-05
2 5.387679E+03 -1.310000E-04
3 1.749945E+03 -7.550000E-04
4 6.696653E+02 -3.359000E-03
5 2.841948E+02 -1.208100E-02
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9 1.575827E+01 -1.407290E-01
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11 4.046921E+00 3.426950E-01
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14 3.529920E-01 4.388500E-02
15 1.273070E-01 -2.802000E-03
16 4.435600E-02 1.152000E-03
P 16
1 2.276057E+04 5.000000E-06
2 5.387679E+03 4.900000E-05
3 1.749945E+03 2.780000E-04
4 6.696653E+02 1.253000E-03
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6 1.296077E+02 1.337000E-02
7 6.225415E+01 3.046900E-02
8 3.092964E+01 5.344700E-02
9 1.575827E+01 5.263900E-02
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13 9.252950E-01 -3.963300E-02
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15 1.273070E-01 5.811110E-01
16 4.435600E-02 4.566600E-02
P 16
1 2.276057E+04 1.100000E-05
2 5.387679E+03 9.600000E-05
3 1.749945E+03 5.900000E-04
4 6.696653E+02 2.484000E-03
5 2.841948E+02 9.463000E-03
6 1.296077E+02 2.645300E-02
7 6.225415E+01 6.568900E-02
8 3.092964E+01 1.027320E-01
9 1.575827E+01 1.370410E-01
10 8.094211E+00 -7.096100E-02
11 4.046921E+00 -5.047080E-01
12 1.967869E+00 -4.780560E-01
13 9.252950E-01 9.428920E-01
14 3.529920E-01 5.446990E-01
15 1.273070E-01 -8.327660E-01
16 4.435600E-02 -1.084160E-01
P 16
1 2.276057E+04 3.000000E-06
2 5.387679E+03 2.500000E-05
3 1.749945E+03 1.470000E-04
4 6.696653E+02 6.560000E-04
5 2.841948E+02 2.351000E-03
6 1.296077E+02 7.004000E-03
7 6.225415E+01 1.613100E-02
8 3.092964E+01 2.777000E-02
9 1.575827E+01 2.756700E-02
10 8.094211E+00 -1.011500E-02
11 4.046921E+00 -8.100900E-02
12 1.967869E+00 -1.104090E-01
13 9.252950E-01 -7.173200E-02
14 3.529920E-01 1.879300E-01
15 1.273070E-01 5.646290E-01
16 4.435600E-02 4.070000E-01
P 1
1 4.435600E-02 1.000000E+00
P 1
1 0.0154500 1.0000000
D 8
1 1.738970E+02 2.700000E-03
2 5.188690E+01 2.090900E-02
3 1.934190E+01 8.440800E-02
4 7.975720E+00 2.139990E-01
5 3.398230E+00 3.359800E-01
6 1.409320E+00 3.573010E-01
7 5.488580E-01 2.645780E-01
8 1.901990E-01 1.039720E-01
D 8
1 1.738970E+02 -3.363000E-03
2 5.188690E+01 -2.607900E-02
3 1.934190E+01 -1.082310E-01
4 7.975720E+00 -2.822170E-01
5 3.398230E+00 -3.471900E-01
6 1.409320E+00 2.671100E-02
7 5.488580E-01 4.920470E-01
8 1.901990E-01 4.384220E-01
D 8
1 1.738970E+02 4.133000E-03
2 5.188690E+01 3.308500E-02
3 1.934190E+01 1.383360E-01
4 7.975720E+00 3.901660E-01
5 3.398230E+00 1.698420E-01
6 1.409320E+00 -6.830180E-01
7 5.488580E-01 -2.657970E-01
8 1.901990E-01 8.380630E-01
D 1
1 1.901990E-01 1.000000E+00
D 1
1 0.0659100 1.0000000
F 1
1 5.082100E+00 1.000000E+00
F 1
1 1.279700E+00 1.000000E+00
F 1
1 0.4617200 1.0000000
G 1
1 3.483500E+00 1.0000000
G 1
1 1.4597900 1.0000000
$END

2
data/basis/cc-pv5z_ecp_bfd
View File

@ -555,7 +555,7 @@ g 1 1.00
g 1 1.00
1 0.457496 1.000000
MAGNESIUM
MAGNESIUM
s 9 1.00
1 0.030975 0.165290
2 0.062959 0.506272