# Spherical average V_000 of the H4 surface for H2-size r1 = r2 = 1.449 bohrs # (SK and BMKP surfaces) and for USER-SUPPLIED {r1,r2} (for BMKP surface only); # energies in hartrees, distances in bohrs. # SK = J. Schaefer and W.E. Kohler, Z. Phys. D 13, 217 (1989). # BMKP = A.I. Boothroyd, P.G. Martin, W.J. Keogh, and M.R. Peterson, # J. Chem. Phys., 116, 666-689 (2002). # Note that the BMKP surface should be more accurate for R < 5 bohrs, roughly. # # For the SK surface, the absolute value of the largest anisotropic term is # also given (max|Vani| as well as V_000). # For the BMKP surface, V_000 is given both for r1 = r2 = 1.449 and for the # USER-SUPPLIED {r1,r2}; these were integrated numerically, and are only # calculated out to R = 11.0 bohrs. V[n/8] is the numerical integral for a # case where each of the 3 dimensions of the integral used only half as many # points as the final integral did; |dV[n/8]| is the absolute FRACTIONAL # difference between V and V[n/8]. |dVhilo| gives the absolute FRACTIONAL # difference between the maximum and minimum values of the BMKP H4 surface # over all points used in the integral (a measure of the BMKP anisotropy). # # ==========........... ========== ********** dVacc= 1.00E-05 Nmax= 128 # r1= 1.449 1.449 1.449 2.000000 # r2= 1.449 1.449 1.449 2.000000 ....fractional.... # R V_000(SK) max|aVan| V_000(BMKP) V_000(BMKP) V[n/8] |dV[n/8]| |dVhilo| #==== ========== ---------- ========== ********** ---------- -------- --------- 2.0 2.2220E-1 9.7151E-2 2.1129E-1 9.999E+30 0.0000E+0 1.00E+00 1.000E+00 2.1 1.8839E-1 8.0624E-2 1.8023E-1 1.9227E-1 1.9230E-1 1.42E-04 9.890E-01 2.2 1.5971E-1 6.6898E-2 1.5389E-1 1.6355E-1 1.6355E-1 1.74E-05 9.744E-01 2.3 1.3537E-1 5.5502E-2 1.3144E-1 1.3924E-1 1.3924E-1 6.93E-06 9.571E-01 2.4 1.1473E-1 4.6040E-2 1.1226E-1 1.1879E-1 1.1879E-1 3.04E-06 9.361E-01 2.5 9.7220E-2 3.8183E-2 9.5828E-2 1.0162E-1 1.0162E-1 1.03E-06 9.087E-01 2.6 8.2372E-2 3.1664E-2 8.1743E-2 8.7157E-2 8.7157E-2 4.80E-07 8.792E-01 2.7 6.9783E-2 2.6254E-2 6.9653E-2 7.4918E-2 7.4918E-2 1.02E-06 8.458E-01 2.8 5.9110E-2 2.1764E-2 5.9268E-2 6.4521E-2 6.4521E-2 1.87E-07 8.079E-01 2.9 5.0064E-2 1.8040E-2 5.0340E-2 5.5643E-2 5.5643E-2 8.82E-06 7.653E-01 3.0 4.2390E-2 1.4950E-2 4.2665E-2 4.8016E-2 4.8017E-2 6.78E-06 7.189E-01 3.1 3.5826E-2 1.2415E-2 3.6068E-2 4.1427E-2 4.1427E-2 6.37E-06 6.710E-01 3.2 3.0188E-2 1.0343E-2 3.0406E-2 3.5704E-2 3.5705E-2 5.93E-06 6.234E-01 3.3 2.5378E-2 8.6422E-3 2.5554E-2 3.0714E-2 3.0714E-2 5.80E-06 5.885E-01 3.4 2.1294E-2 7.2410E-3 2.1408E-2 2.6350E-2 2.6351E-2 4.01E-06 5.641E-01 3.5 1.7836E-2 6.0838E-3 1.7876E-2 2.2532E-2 2.2532E-2 3.70E-06 5.469E-01 3.6 1.4914E-2 5.1255E-3 1.4879E-2 1.9194E-2 1.9194E-2 3.41E-06 5.367E-01 3.7 1.2451E-2 4.3306E-3 1.2347E-2 1.6282E-2 1.6282E-2 3.15E-06 5.323E-01 3.8 1.0378E-2 3.6679E-3 1.0216E-2 1.3751E-2 1.3751E-2 3.90E-06 5.323E-01 3.9 8.6264E-3 3.1211E-3 8.4323E-3 1.1562E-2 1.1562E-2 4.21E-06 5.353E-01 4.0 7.1186E-3 2.6925E-3 6.9444E-3 9.6777E-3 9.6777E-3 4.62E-06 5.402E-01 4.1 5.8213E-3 2.3605E-3 5.7074E-3 8.0636E-3 8.0637E-3 5.16E-06 5.462E-01 4.2 4.7402E-3 2.0819E-3 4.6815E-3 6.6879E-3 6.6879E-3 5.58E-06 5.526E-01 4.3 3.8528E-3 1.8376E-3 3.8315E-3 5.5207E-3 5.5207E-3 6.02E-06 5.590E-01 4.4 3.1217E-3 1.6256E-3 3.1272E-3 4.5348E-3 4.5348E-3 6.44E-06 5.674E-01 4.5 2.5193E-3 1.4414E-3 2.5430E-3 3.7053E-3 3.7053E-3 6.88E-06 5.760E-01 4.6 2.0234E-3 1.2810E-3 2.0575E-3 3.0102E-3 3.0103E-3 7.32E-06 5.829E-01 4.7 1.6155E-3 1.1410E-3 1.6535E-3 2.4300E-3 2.4300E-3 7.54E-06 5.878E-01 4.8 1.2811E-3 1.0187E-3 1.3170E-3 1.9475E-3 1.9475E-3 8.54E-06 5.907E-01 4.9 1.0043E-3 9.1142E-4 1.0368E-3 1.5476E-3 1.5477E-3 8.71E-06 5.916E-01 5.0 7.7178E-4 8.1693E-4 8.0401E-4 1.2177E-3 1.2177E-3 9.13E-06 5.934E-01 5.1 5.7972E-4 7.3385E-4 6.1142E-4 9.4650E-4 9.4651E-4 9.57E-06 6.004E-01 5.2 4.2567E-4 6.6091E-4 4.5310E-4 7.2456E-4 7.2457E-4 1.01E-05 6.316E-01 5.3 3.0276E-4 5.9672E-4 3.2406E-4 5.4376E-4 5.4377E-4 1.07E-05 6.760E-01 5.4 2.0450E-4 5.3998E-4 2.1998E-4 3.9719E-4 3.9719E-4 1.14E-05 7.323E-01 5.5 1.2547E-4 4.8968E-4 1.3705E-4 2.7896E-4 2.7896E-4 1.26E-05 8.076E-01 5.6 6.3058E-5 4.4541E-4 7.1863E-5 1.8410E-4 1.8411E-4 1.48E-05 9.111E-01 5.7 1.5001E-5 4.0672E-4 2.1390E-5 1.0843E-4 1.0844E-4 1.37E-05 1.055E+00 5.8 -2.2505E-5 3.9414E-4 -1.7054E-5 4.8445E-5 4.8445E-5 4.88E-06 1.252E+00 5.9 -5.1408E-5 3.7204E-4 -4.5805E-5 1.2223E-6 1.2224E-6 9.21E-05 1.509E+00 6.0 -7.3355E-5 3.4197E-4 -6.6859E-5 -3.5634E-5 -3.5634E-5 1.85E-05 1.824E+00 6.1 -8.9190E-5 3.1286E-4 -8.1878E-5 -6.4090E-5 -6.4089E-5 6.77E-06 1.845E+00 6.2 -9.9894E-5 2.8730E-4 -9.2219E-5 -8.5740E-5 -8.5739E-5 3.33E-06 1.639E+00 6.3 -1.0657E-4 2.6486E-4 -9.8963E-5 -1.0187E-4 -1.0187E-4 8.74E-06 1.514E+00 6.4 -1.1021E-4 2.4457E-4 -1.0296E-4 -1.1353E-4 -1.1353E-4 3.31E-06 1.432E+00 6.5 -1.1165E-4 2.2613E-4 -1.0485E-4 -1.2155E-4 -1.2155E-4 1.39E-07 1.373E+00 6.6 -1.1127E-4 2.0936E-4 -1.0514E-4 -1.2660E-4 -1.2660E-4 1.71E-06 1.329E+00 6.7 -1.0943E-4 1.9412E-4 -1.0420E-4 -1.2925E-4 -1.2925E-4 2.74E-06 1.292E+00 6.8 -1.0652E-4 1.8024E-4 -1.0231E-4 -1.2993E-4 -1.2993E-4 4.94E-06 1.259E+00 6.9 -1.0288E-4 1.6755E-4 -9.9704E-5 -1.2904E-4 -1.2904E-4 2.58E-06 1.231E+00 7.0 -9.8782E-5 1.5588E-4 -9.6539E-5 -1.2688E-4 -1.2688E-4 1.14E-06 1.205E+00 7.1 -9.4356E-5 1.4519E-4 -9.2958E-5 -1.2372E-4 -1.2372E-4 2.62E-07 1.182E+00 7.2 -8.9732E-5 1.3540E-4 -8.9072E-5 -1.1978E-4 -1.1978E-4 1.75E-06 1.161E+00 7.3 -8.5027E-5 1.2642E-4 -8.4973E-5 -1.1525E-4 -1.1525E-4 4.86E-06 1.142E+00 7.4 -8.0332E-5 1.1816E-4 -8.0740E-5 -1.1029E-4 -1.1029E-4 5.77E-06 1.126E+00 7.5 -7.5708E-5 1.1056E-4 -7.6436E-5 -1.0504E-4 -1.0504E-4 7.78E-06 1.110E+00 7.6 -7.1208E-5 1.0355E-4 -7.2117E-5 -9.9605E-5 -9.9604E-5 9.81E-06 1.096E+00 7.7 -6.6865E-5 9.7072E-5 -6.7829E-5 -9.4086E-5 -9.4085E-5 1.15E-05 1.083E+00 7.8 -6.2703E-5 9.1080E-5 -6.3608E-5 -8.8557E-5 -8.8556E-5 1.26E-05 1.069E+00 7.9 -5.8735E-5 8.5529E-5 -5.9486E-5 -8.3081E-5 -8.3079E-5 1.43E-05 1.055E+00 8.0 -5.4966E-5 8.0385E-5 -5.5487E-5 -7.7707E-5 -7.7706E-5 1.36E-05 1.041E+00 8.1 -5.1404E-5 7.5618E-5 -5.1630E-5 -7.2477E-5 -7.2476E-5 1.39E-05 1.026E+00 8.2 -4.8052E-5 7.1192E-5 -4.7930E-5 -6.7419E-5 -6.7419E-5 4.03E-06 1.009E+00 8.3 -4.4904E-5 6.7077E-5 -4.4398E-5 -6.2558E-5 -6.2558E-5 3.44E-06 9.914E-01 8.4 -4.1954E-5 6.3247E-5 -4.1039E-5 -5.7909E-5 -5.7908E-5 3.39E-06 9.723E-01 8.5 -3.9194E-5 5.9676E-5 -3.7858E-5 -5.3483E-5 -5.3483E-5 3.05E-06 9.517E-01 8.6 -3.6617E-5 5.6345E-5 -3.4856E-5 -4.9287E-5 -4.9287E-5 2.97E-06 9.296E-01 8.7 -3.4212E-5 5.3232E-5 -3.2033E-5 -4.5325E-5 -4.5325E-5 2.80E-06 9.060E-01 8.8 -3.1969E-5 5.0326E-5 -2.9385E-5 -4.1595E-5 -4.1595E-5 2.75E-06 8.810E-01 8.9 -2.9881E-5 4.7602E-5 -2.6908E-5 -3.8096E-5 -3.8096E-5 2.59E-06 8.546E-01 9.0 -2.7938E-5 4.5035E-5 -2.4599E-5 -3.4822E-5 -3.4822E-5 2.86E-06 8.266E-01 9.1 -2.6130E-5 4.2628E-5 -2.2450E-5 -3.1768E-5 -3.1768E-5 2.62E-06 7.972E-01 9.2 -2.4447E-5 4.0386E-5 -2.0455E-5 -2.8926E-5 -2.8926E-5 3.23E-06 7.664E-01 9.3 -2.2880E-5 3.8289E-5 -1.8606E-5 -2.6289E-5 -2.6289E-5 3.05E-06 7.341E-01 9.4 -2.1422E-5 3.6327E-5 -1.6897E-5 -2.3846E-5 -2.3846E-5 1.31E-05 7.002E-01 9.5 -2.0066E-5 3.4485E-5 -1.5321E-5 -2.1589E-5 -2.1588E-5 1.23E-05 6.649E-01 9.6 -1.8805E-5 3.2757E-5 -1.3869E-5 -1.9508E-5 -1.9507E-5 1.12E-05 6.282E-01 9.7 -1.7632E-5 3.1131E-5 -1.2534E-5 -1.7593E-5 -1.7593E-5 9.94E-06 5.899E-01 9.8 -1.6540E-5 2.9601E-5 -1.1309E-5 -1.5834E-5 -1.5834E-5 9.39E-06 5.509E-01 9.9 -1.5524E-5 2.8158E-5 -1.0187E-5 -1.4222E-5 -1.4222E-5 7.65E-06 5.124E-01 10.0 -1.4577E-5 2.6796E-5 -9.1607E-6 -1.2748E-5 -1.2748E-5 5.00E-06 4.728E-01 10.1 -1.3694E-5 2.5507E-5 -8.2243E-6 -1.1401E-5 -1.1401E-5 5.99E-06 4.924E-01 10.2 -1.2871E-5 2.4289E-5 -7.3712E-6 -1.0172E-5 -1.0172E-5 2.69E-06 5.148E-01 10.3 -1.2105E-5 2.3143E-5 -6.5953E-6 -9.0540E-6 -9.0540E-6 1.44E-06 5.381E-01 10.4 -1.1390E-5 2.2061E-5 -5.8908E-6 -8.0377E-6 -8.0378E-6 1.17E-05 5.622E-01 10.5 -1.0730E-5 2.1036E-5 -5.2519E-6 -7.1157E-6 -7.1158E-6 7.09E-06 5.869E-01 10.6 -1.0133E-5 2.0058E-5 -4.6731E-6 -6.2806E-6 -6.2807E-6 1.17E-05 6.128E-01 10.7 -9.5754E-6 1.9123E-5 -4.1492E-6 -5.5255E-6 -5.5256E-6 1.82E-05 6.405E-01 10.8 -9.0481E-6 1.8230E-5 -3.6755E-6 -4.8437E-6 -4.8438E-6 2.21E-05 6.696E-01 10.9 -8.5497E-6 1.7378E-5 -3.2476E-6 -4.2292E-6 -4.2293E-6 2.71E-05 7.003E-01 11.0 -8.0779E-6 1.6571E-5 -2.8615E-6 -3.6762E-6 -3.6764E-6 3.86E-05 7.332E-01 11.2 -7.2052E-6 1.5159E-5 11.4 -6.4413E-6 1.3888E-5 11.6 -5.7709E-6 1.2743E-5 11.8 -5.1811E-6 1.1709E-5 12.0 -4.6608E-6 1.0773E-5 12.5 -3.6071E-6 8.8004E-6 13.0 -2.8224E-6 7.2449E-6 13.5 -2.2307E-6 6.0077E-6 14.0 -1.7793E-6 5.0152E-6 14.5 -1.4314E-6 4.2130E-6 15.0 -1.1606E-6 3.5599E-6 15.5 -9.4796E-7 3.0245E-6 16.0 -7.7954E-7 2.5828E-6 16.5 -6.4512E-7 2.2163E-6 17.0 -5.3706E-7 1.9104E-6 17.5 -4.4959E-7 1.6538E-6 18.0 -3.7834E-7 1.4374E-6 18.5 -3.1995E-7 1.2542E-6 19.0 -2.7184E-7 1.0982E-6 19.5 -2.3197E-7 9.6497E-7 20.0 -1.9878E-7 8.5065E-7