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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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="J2" type="Two-Body" function="Bspline" print="yes"> 1924 <correlation rcut="10" size="10" speciesA="u" speciesB="u"> 1925 <coefficients id="uu" type="Array"> 0.3994035543 0.2703367833 0.1893550097 0.1533348109 0.1227920353 0.09550887381 0.07939806873 0.04509038056 0.03456480462 -0.001735972152</coefficients> 1926 </correlation> 1927 <correlation rcut="10" size="10" speciesA="u" speciesB="d"> 1928 <coefficients id="ud" type="Array"> 0.6803788451 0.3875124324 0.2139849642 0.1525050016 0.125014808 0.1064977257 0.07023216729 0.03807282394 0.01197715342 -0.009924036022</coefficients> 1929 </correlation> 1930 </jastrow> 1931 <jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes"> 1932 <correlation rcut="10" size="10" cusp="0" elementType="O"> 1933 <coefficients id="eO" type="Array"> 3.3246094 3.700606349 4.562907515 5.362869001 5.969247749 6.310308235 6.390075878 6.44374543 6.254652381 7.092280031</coefficients> 1934 </correlation> 1935 <correlation rcut="10" size="10" cusp="0" elementType="H"> 1936 <coefficients id="eH" type="Array"> 0.1082909278 0.1428197934 0.1611729813 0.1942116278 0.2239074021 0.2219002086 0.2159183683 0.2289547278 0.3234075201 0.4389302816</coefficients> 1937 </correlation> 1938 </jastrow> 1939 <jastrow name="J3" type="eeI" function="polynomial" source="ion0" print="yes"> 1940 <correlation ispecies="O" especies="u" isize="3" esize="3" rcut="10"> 1941 <coefficients id="uuO" type="Array" optimize="yes"> 1.146804103e-05 1.326826762e-05 -3.339324165e-06 -2.183895876e-05 -6.784663673e-06 5.850216663e-06 5.046480929e-06 -8.034777852e-06 1.558521849e-05 -1.209058039e-05 -1.952527666e-05 5.832128825e-06 -7.690698595e-06 2.770960715e-05 6.066842275e-06 1.72190154e-07 1.541570533e-05 3.220850944e-05 -1.253042655e-05 4.62595232e-06 -1.280415311e-05 6.939224506e-07 -4.518238871e-07 4.310952903e-06 -4.136933325e-07 8.231767119e-08</coefficients> 1942 </correlation> 1943 <correlation ispecies="O" especies1="u" especies2="d" isize="3" esize="3" rcut="10"> 1944 <coefficients id="udO" type="Array" optimize="yes"> -3.785392088e-06 1.654834671e-05 2.41166281e-05 -1.987392799e-06 -3.969389771e-06 5.407646716e-06 4.130402655e-05 1.053171226e-05 1.520268675e-05 -2.521160917e-05 3.118478298e-07 -2.284136388e-05 -2.614025841e-06 -1.254889929e-05 5.788299658e-07 2.111421125e-07 5.320321949e-05 -3.03606095e-05 1.772832551e-05 2.377077842e-07 -1.580562389e-06 -1.26880936e-06 -7.905765837e-08 9.11468312e-07 -1.237525869e-07 5.000447915e-08</coefficients> 1945 </correlation> 1946 <correlation ispecies="H" especies="u" isize="3" esize="3" rcut="10"> 1947 <coefficients id="uuH" type="Array" optimize="yes"> 8.378459442e-06 -1.100780509e-05 -1.609668189e-05 -6.567778035e-08 2.1236022e-06 6.654206416e-07 -3.284363391e-05 5.822823194e-06 -8.951919449e-06 1.617564333e-05 2.032707818e-07 3.617607495e-06 1.911341875e-06 -1.175369829e-06 -4.529109439e-07 -1.265957796e-07 -9.270904872e-06 1.364423709e-06 7.06375636e-07 -1.073963302e-06 -3.438308625e-07 -2.856381649e-07 1.806082211e-07 7.623492286e-07 -1.884598674e-08 -2.475877944e-08</coefficients> 1948 </correlation> 1949 <correlation ispecies="H" especies1="u" especies2="d" isize="3" esize="3" rcut="10"> 1950 <coefficients id="udH" type="Array" optimize="yes"> 2.634139199e-06 -2.744055084e-05 -1.234066448e-05 2.440761021e-06 7.330916205e-07 1.990733482e-06 -4.278412742e-05 1.140565323e-05 -6.074111496e-06 2.636814967e-05 2.275044146e-07 3.666820308e-06 4.469660569e-07 -2.317368077e-06 6.723413898e-07 -9.660491001e-08 -2.082972979e-05 6.072413743e-06 -3.923614975e-06 4.922918485e-07 2.44081287e-06 5.242321689e-08 -4.181333103e-08 -2.192735136e-07 1.276888754e-08 5.997246486e-09</coefficients> 1951 </correlation> 1952 </jastrow> 1953 </wavefunction> 1954</qmcsystem> 1955