#---------------------------------------------------------------------- # Basis Set Exchange # Version 0.11 # https://www.basissetexchange.org #---------------------------------------------------------------------- # Basis set: aug-cc-pVDZ # Description: aug-cc-pVDZ # Role: orbital # Version: 1 (Data from ccRepo/Grant Hill) #---------------------------------------------------------------------- # Hydrogen aug-cc-pVDZ (5s,2p) -> [3s,2p] H aug-cc-pVDZ 4 1 0 0 4 2 1.301000E+01 1.968500E-02 0.000000E+00 1.962000E+00 1.379770E-01 0.000000E+00 4.446000E-01 4.781480E-01 0.000000E+00 1.220000E-01 5.012400E-01 1.000000E+00 1 0 0 1 1 0.0297400 1.0000000 1 1 1 1 1 7.270000E-01 1.0000000 1 1 1 1 1 0.1410000 1.0000000 # Carbon aug-cc-pVDZ (10s,5p,2d) -> [4s,3p,2d] C aug-cc-pVDZ 6 1 0 0 9 3 6.665000E+03 6.920000E-04 -1.460000E-04 0.000000E+00 1.000000E+03 5.329000E-03 -1.154000E-03 0.000000E+00 2.280000E+02 2.707700E-02 -5.725000E-03 0.000000E+00 6.471000E+01 1.017180E-01 -2.331200E-02 0.000000E+00 2.106000E+01 2.747400E-01 -6.395500E-02 0.000000E+00 7.495000E+00 4.485640E-01 -1.499810E-01 0.000000E+00 2.797000E+00 2.850740E-01 -1.272620E-01 0.000000E+00 5.215000E-01 1.520400E-02 5.445290E-01 0.000000E+00 1.596000E-01 -3.191000E-03 5.804960E-01 1.000000E+00 1 0 0 1 1 0.0469000 1.0000000 1 1 1 4 2 9.439000E+00 3.810900E-02 0.000000E+00 2.002000E+00 2.094800E-01 0.000000E+00 5.456000E-01 5.085570E-01 0.000000E+00 1.517000E-01 4.688420E-01 1.000000E+00 1 1 1 1 1 0.0404100 1.0000000 1 2 2 1 1 5.500000E-01 1.0000000 1 2 2 1 1 0.1510000 1.0000000 # Oxygen aug-cc-pVDZ (10s,5p,2d) -> [4s,3p,2d] O aug-cc-pVDZ 6 1 0 0 9 3 1.172000E+04 7.100000E-04 -1.600000E-04 0.000000E+00 1.759000E+03 5.470000E-03 -1.263000E-03 0.000000E+00 4.008000E+02 2.783700E-02 -6.267000E-03 0.000000E+00 1.137000E+02 1.048000E-01 -2.571600E-02 0.000000E+00 3.703000E+01 2.830620E-01 -7.092400E-02 0.000000E+00 1.327000E+01 4.487190E-01 -1.654110E-01 0.000000E+00 5.025000E+00 2.709520E-01 -1.169550E-01 0.000000E+00 1.013000E+00 1.545800E-02 5.573680E-01 0.000000E+00 3.023000E-01 -2.585000E-03 5.727590E-01 1.000000E+00 1 0 0 1 1 0.0789600 1.0000000 1 1 1 4 2 1.770000E+01 4.301800E-02 0.000000E+00 3.854000E+00 2.289130E-01 0.000000E+00 1.046000E+00 5.087280E-01 0.000000E+00 2.753000E-01 4.605310E-01 1.000000E+00 1 1 1 1 1 0.0685600 1.0000000 1 2 2 1 1 1.185000E+00 1.0000000 1 2 2 1 1 0.3320000 1.0000000