diff --git a/data/basis/cc-pcvdz b/data/basis/cc-pcvdz index d874fb06..76985d4a 100644 --- a/data/basis/cc-pcvdz +++ b/data/basis/cc-pcvdz @@ -991,4 +991,266 @@ D 1 1 1.3743000 1.0000000 D 1 1 0.0537000 1.00000000 -$END \ No newline at end of file + +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 +11 9.104280E+01 -1.643989E-02 +12 4.138425E+01 4.107628E-03 +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 +10 1.962869E+02 -5.835428E-02 +11 9.104280E+01 -5.132322E-02 +12 4.138425E+01 -1.908953E-02 +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 +10 8.094211E+00 1.547280E-01 +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 +6 1.296077E+02 -3.570300E-02 +7 6.225415E+01 -8.250200E-02 +8 3.092964E+01 -1.398900E-01 +9 1.575827E+01 -1.407290E-01 +10 8.094211E+00 3.876600E-02 +11 4.046921E+00 3.426950E-01 +12 1.967869E+00 4.523100E-01 +13 9.252950E-01 2.770540E-01 +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 +5 2.841948E+02 4.447000E-03 +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 +10 8.094211E+00 -1.688100E-02 +11 4.046921E+00 -1.794480E-01 +12 1.967869E+00 -2.095880E-01 +13 9.252950E-01 -3.963300E-02 +14 3.529920E-01 5.021300E-01 +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 diff --git a/data/basis/cc-pv5z_ecp_bfd b/data/basis/cc-pv5z_ecp_bfd index a19ce9d8..84b0300e 100644 --- a/data/basis/cc-pv5z_ecp_bfd +++ b/data/basis/cc-pv5z_ecp_bfd @@ -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