1<?xml version="1.0"?> 2<qmcsystem> 3 <wavefunction id="psi0" target="e"> 4 <determinantset name="LCAOBSet" type="MolecularOrbital" transform="yes" source="ion0"> 5 <basisset name="LCAOBSet"> 6 <atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="O" normalized="no"> 7 <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/> 8 <!-- Possible substitution O00 by a Slater-type orbital 9 <basisGroup rid="O00" n="0" l="0" type="Slater"> 10 <radfunc exponent="1.13763" contraction="1.0"/> 11 </basisGroup> 12--> 13 <basisGroup rid="O00" n="0" l="0" type="Gaussian"> 14 <radfunc exponent="1.253460000000e-01" contraction="5.574095889400e-02"/> 15 <radfunc exponent="2.680220000000e-01" contraction="3.048477751890e-01"/> 16 <radfunc exponent="5.730980000000e-01" contraction="4.537516653790e-01"/> 17 <radfunc exponent="1.225429000000e+00" contraction="2.959257817680e-01"/> 18 <radfunc exponent="2.620277000000e+00" contraction="1.956698557000e-02"/> 19 <radfunc exponent="5.602818000000e+00" contraction="-1.286269051440e-01"/> 20 <radfunc exponent="1.198024500000e+01" contraction="1.202399113300e-02"/> 21 <radfunc exponent="2.561680100000e+01" contraction="4.069997000000e-04"/> 22 <radfunc exponent="5.477521600000e+01" contraction="-7.599994400000e-05"/> 23 </basisGroup> 24 <basisGroup rid="O10" n="1" l="0" type="Gaussian"> 25 <radfunc exponent="1.686633000000e+00" contraction="1.000000000000e+00"/> 26 </basisGroup> 27 <basisGroup rid="O20" n="2" l="0" type="Gaussian"> 28 <radfunc exponent="2.379970000000e-01" contraction="1.000000000000e+00"/> 29 </basisGroup> 30 <basisGroup rid="O31" n="3" l="1" type="Gaussian"> 31 <radfunc exponent="8.359800000000e-02" contraction="4.495798060300e-02"/> 32 <radfunc exponent="1.670170000000e-01" contraction="1.501749352080e-01"/> 33 <radfunc exponent="3.336730000000e-01" contraction="2.559988895500e-01"/> 34 <radfunc exponent="6.666270000000e-01" contraction="2.818788783850e-01"/> 35 <radfunc exponent="1.331816000000e+00" contraction="2.428348952300e-01"/> 36 <radfunc exponent="2.660761000000e+00" contraction="1.611339304790e-01"/> 37 <radfunc exponent="5.315785000000e+00" contraction="8.230796448900e-02"/> 38 <radfunc exponent="1.062010800000e+01" contraction="3.989898278600e-02"/> 39 <radfunc exponent="2.121731800000e+01" contraction="4.678997981000e-03"/> 40 </basisGroup> 41 <basisGroup rid="O41" n="4" l="1" type="Gaussian"> 42 <radfunc exponent="1.846960000000e-01" contraction="1.000000000000e+00"/> 43 </basisGroup> 44 <basisGroup rid="O51" n="5" l="1" type="Gaussian"> 45 <radfunc exponent="6.006210000000e-01" contraction="1.000000000000e+00"/> 46 </basisGroup> 47 <basisGroup rid="O62" n="6" l="2" type="Gaussian"> 48 <radfunc exponent="6.693400000000e-01" contraction="1.000000000000e+00"/> 49 </basisGroup> 50 <basisGroup rid="O72" n="7" l="2" type="Gaussian"> 51 <radfunc exponent="2.404278000000e+00" contraction="1.000000000000e+00"/> 52 </basisGroup> 53 <basisGroup rid="O83" n="8" l="3" type="Gaussian"> 54 <radfunc exponent="1.423104000000e+00" contraction="1.000000000000e+00"/> 55 </basisGroup> 56 </atomicBasisSet> 57 <atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="H" normalized="no"> 58 <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/> 59 <!-- Possible substitution H00 by a Slater-type orbital 60 <basisGroup rid="H00" n="0" l="0" type="Slater"> 61 <radfunc exponent="1.47231" contraction="1.0"/> 62 </basisGroup> 63--> 64 <basisGroup rid="H00" n="0" l="0" type="Gaussian"> 65 <radfunc exponent="8.700887800000e+00" contraction="6.271822462700e-02"/> 66 <radfunc exponent="1.955520500000e+00" contraction="2.619585423470e-01"/> 67 <radfunc exponent="5.590436000000e-01" contraction="7.570104581320e-01"/> 68 </basisGroup> 69 <basisGroup rid="H10" n="1" l="0" type="Gaussian"> 70 <radfunc exponent="1.649254000000e-01" contraction="1.000000000000e+00"/> 71 </basisGroup> 72 <basisGroup rid="H20" n="2" l="0" type="Gaussian"> 73 <radfunc exponent="3.206250000000e-02" contraction="1.000000000000e+00"/> 74 </basisGroup> 75 <basisGroup rid="H31" n="3" l="1" type="Gaussian"> 76 <radfunc exponent="7.900744000000e-01" contraction="1.000000000000e+00"/> 77 </basisGroup> 78 <basisGroup rid="H41" n="4" l="1" type="Gaussian"> 79 <radfunc exponent="1.523514000000e-01" contraction="1.000000000000e+00"/> 80 </basisGroup> 81 <basisGroup rid="H52" n="5" l="2" type="Gaussian"> 82 <radfunc exponent="8.838179000000e-01" contraction="1.000000000000e+00"/> 83 </basisGroup> 84 </atomicBasisSet> 85 </basisset> 86 <slaterdeterminant> 87 <determinant id="updet" size="4"> 88 <occupation mode="ground"/> 89 <coefficient size="57" id="updetC"> 90 8.56319000000000e-01 -1.06750000000000e-02 -9.24550000000000e-02 0.00000000000000e+00 91 0.00000000000000e+00 1.26393000000000e-01 0.00000000000000e+00 0.00000000000000e+00 92 -3.68840000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -2.07730000000000e-02 93 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-3.71786000000000e-01 0.00000000000000e+00 0.00000000000000e+00 1873 5.23488000000000e-01 0.00000000000000e+00 0.00000000000000e+00 4.30350000000000e-01 1874 -8.29475000000000e-01 1.52122600000000e+00 -6.91751000000000e-01 0.00000000000000e+00 1875 0.00000000000000e+00 0.00000000000000e+00 7.18091000000000e-01 -1.03001300000000e+00 1876 3.11923000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1877 0.00000000000000e+00 0.00000000000000e+00 -5.37707000000000e-01 0.00000000000000e+00 1878 -1.23315000000000e-01 0.00000000000000e+00 8.44725000000000e-01 0.00000000000000e+00 1879 0.00000000000000e+00 0.00000000000000e+00 -8.61046000000000e-01 -5.54914000000000e-01 1880 2.89360000000000e-02 0.00000000000000e+00 2.29530000000000e-02 5.60110000000000e-01 1881 0.00000000000000e+00 -1.23342000000000e-01 1.21883000000000e-01 -5.15230000000000e-02 1882 3.12381000000000e-01 -2.60857000000000e-01 0.00000000000000e+00 0.00000000000000e+00 1883 -5.78210000000000e-02 -8.61046000000000e-01 -5.54914000000000e-01 2.89360000000000e-02 1884 0.00000000000000e+00 -2.29530000000000e-02 5.60110000000000e-01 0.00000000000000e+00 1885 1.23342000000000e-01 1.21883000000000e-01 -5.15230000000000e-02 3.12381000000000e-01 1886 -2.60857000000000e-01 0.00000000000000e+00 0.00000000000000e+00 5.78210000000000e-02 1887 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1888 -8.21035000000000e-01 0.00000000000000e+00 0.00000000000000e+00 1.45151200000000e+00 1889 0.00000000000000e+00 0.00000000000000e+00 1.41736100000000e+00 0.00000000000000e+00 1890 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1891 0.00000000000000e+00 1.73022900000000e+00 0.00000000000000e+00 0.00000000000000e+00 1892 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -1.16679400000000e+00 1893 0.00000000000000e+00 -2.18710000000000e-01 0.00000000000000e+00 -3.56578000000000e-01 1894 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1895 6.50008000000000e-01 0.00000000000000e+00 1.18064400000000e+00 1.05280700000000e+00 1896 3.13060000000000e-02 0.00000000000000e+00 4.67718000000000e-01 -1.51933000000000e-01 1897 0.00000000000000e+00 1.90531000000000e-01 -3.04148000000000e-01 1.42426000000000e-01 1898 2.76600000000000e-02 -1.70086000000000e-01 0.00000000000000e+00 0.00000000000000e+00 1899 1.34530000000000e-01 -1.18064400000000e+00 -1.05280700000000e+00 -3.13060000000000e-02 1900 0.00000000000000e+00 4.67718000000000e-01 1.51933000000000e-01 0.00000000000000e+00 1901 1.90531000000000e-01 3.04148000000000e-01 -1.42426000000000e-01 -2.76600000000000e-02 1902 1.70086000000000e-01 0.00000000000000e+00 0.00000000000000e+00 1.34530000000000e-01 1903 7.59582700000000e+00 -2.47948700000000e+00 -5.29239300000000e+00 0.00000000000000e+00 1904 0.00000000000000e+00 9.23560000000000e-02 0.00000000000000e+00 0.00000000000000e+00 1905 -7.85166000000000e-01 0.00000000000000e+00 0.00000000000000e+00 1.22258200000000e+00 1906 -3.00686000000000e-01 4.04620000000000e-01 -1.03934000000000e-01 0.00000000000000e+00 1907 0.00000000000000e+00 0.00000000000000e+00 -2.44081000000000e-01 1.62303000000000e-01 1908 8.17780000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1909 0.00000000000000e+00 0.00000000000000e+00 -1.92492000000000e-01 0.00000000000000e+00 1910 -1.80935000000000e-01 0.00000000000000e+00 4.39190000000000e-01 0.00000000000000e+00 1911 0.00000000000000e+00 0.00000000000000e+00 -9.00582000000000e-01 6.42306000000000e-01 1912 -2.74190000000000e-02 0.00000000000000e+00 -7.87438000000000e-01 6.93741000000000e-01 1913 0.00000000000000e+00 2.76080000000000e-01 -1.14118000000000e-01 2.65321000000000e-01 1914 -1.84865000000000e-01 -8.04570000000000e-02 0.00000000000000e+00 0.00000000000000e+00 1915 4.31949000000000e-01 -9.00582000000000e-01 6.42306000000000e-01 -2.74190000000000e-02 1916 0.00000000000000e+00 7.87438000000000e-01 6.93741000000000e-01 0.00000000000000e+00 1917 -2.76080000000000e-01 -1.14118000000000e-01 2.65321000000000e-01 -1.84865000000000e-01 1918 -8.04570000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -4.31949000000000e-01 1919</coefficient> 1920 </determinant> 1921 </slaterdeterminant> 1922 </determinantset> 1923 <jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes"> 1924 <correlation rcut="10" size="10" cusp="0" elementType="O"> 1925 <coefficients id="eO" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients> 1926 </correlation> 1927 <correlation rcut="10" size="10" cusp="0" elementType="H"> 1928 <coefficients id="eH" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients> 1929 </correlation> 1930 </jastrow> 1931 </wavefunction> 1932</qmcsystem> 1933