#acl +All:read apw185:read,write,delete Known:read All: <> [[AJMPublic/potentials/water-methane|Back to Water-Methane Potentials page]] = Water-Methane : Anisotropic model = Summary: 1. L4 ISA-DMA model for electrostatics. No damping. 1. L3, anisotropic damped polarization models 1. $C_{12}$, isotropic damped dispersion model 1. Anisotropic 10, 20 and 22c terms on O, anisotropic 10 and 11c terms on water hydrogen, anisotropic 10 term on methane hydrogen, isotropic term only on carbon. 1. Local axis system for local polarisabilities and short-range anisotropy. Units: Atomic Units == Citations == * A. J. Misquitta & A. J. Stone, //Ab initio atom–atom potentials using CamCASP: Theory// == Geometry and multipoles == Source: BS-ISA, A+DF $\zeta=0.1$ d-aug-cc-pVTZ main basis with aQZ/set2 aux basis. PBE0/AC. CamCASP 5.8. [[attachment:H2O_daTZ_B+DF_z0.1_aQZset2_L4.mom]] {{{ ! Multipole moments for H2O ! Based on DF-type : ISA O 0.00000000 0.00000000 0.00000000 Type O Rank 4 -0.802223 0.170838 0.000000 0.000000 -0.021976 0.000000 0.000000 0.488908 0.000000 -0.094213 0.000000 0.000000 0.130864 0.000000 0.000000 0.000000 -0.378289 0.000000 0.000000 0.442066 0.000000 0.000000 0.000000 0.085999 0.000000 H1 -1.45365196 0.00000000 -1.12168732 Type HW Rank 4 0.401111 -0.005473 -0.030196 0.000000 0.005352 0.019693 0.000000 0.021928 0.000000 -0.012700 -0.021306 0.000000 -0.018826 0.000000 -0.047698 0.000000 0.050446 -0.007140 0.000000 -0.076937 0.000000 -0.038622 0.000000 -0.086243 0.000000 H2 1.45365196 0.00000000 -1.12168732 Type HW Rank 4 0.401112 -0.005473 0.030195 0.000000 0.005352 -0.019693 0.000000 0.021928 0.000000 -0.012700 0.021306 0.000000 -0.018826 0.000000 0.047698 0.000000 0.050446 0.007140 0.000000 -0.076937 0.000000 0.038622 0.000000 -0.086243 0.000000 }}} Source: BS-ISA, A+DF $\zeta=0.1$ aug-cc-pVTZ main basis with aQZ/set2 aux basis. PBE0/AC. CamCASP 5.8. [[attachment:CH4_aTZ_B+DF_z0.1_aTZset2_L4.mom]] {{{ ! Multipole moments for CH4 ! Based on DF-type : ISA C 0.00000000 0.00000000 0.00000000 Type C Rank 4 -0.413530 -0.000094 0.000000 -0.000333 -0.000072 0.000000 0.000048 0.000132 0.000000 0.129917 0.000000 0.111463 -0.099948 0.000000 0.000000 0.143096 0.659155 0.000000 1.967992 0.986644 0.000000 0.000000 -2.231196 1.302589 0.000000 H1 0.00000000 2.07703578 0.00000000 Type H Rank 4 0.103598 -0.000019 0.000000 0.035237 -0.001059 0.000000 0.000029 -0.001804 0.000000 -0.114429 0.000000 -0.109851 0.088540 0.000000 0.000000 -0.142021 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H2 1.69589261 -0.69234525 0.97912406 Type H Rank 4 0.103383 0.016666 0.028951 -0.011810 -0.000356 0.001404 -0.000601 0.000980 -0.000912 -0.122233 0.000983 -0.099495 0.097680 -0.008787 0.003707 -0.136968 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H3 -1.69589261 -0.69234525 0.97912406 Type H Rank 4 0.103383 0.016666 -0.028951 -0.011810 -0.000356 -0.001404 -0.000601 0.000980 0.000912 -0.122233 -0.000983 -0.099495 0.097680 0.008787 -0.003707 -0.136968 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H4 0.00000000 -0.69234525 -1.95824810 Type H Rank 4 0.103166 -0.033641 0.000000 -0.011861 0.001852 0.000000 0.001114 -0.000380 0.000000 -0.125631 0.000000 -0.111273 0.091633 0.000000 0.000000 -0.127733 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 }}} == Polarizability == Source: WSM L3,aniso. Main basis: d-aug-cc-pVTZ; Aux-basis: aug-cc-pVQZ. PBE0/AC with ALDA+CHF kernel. CamCASP 5.8. 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0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 H2 H2 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 1.7817493 0.37455169E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.37455169E-01 1.8285965 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 1.7477126 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 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0.0000000 1107.9736 20.421240 0.0000000 0.000 0.0000000 -.21055731 0.0000000 0.0000000 0.39175720 0.0000000 0.0000000 -.81694747 0.0000000 6.7006551 0.0000000 0.0000000 20.421240 984.05994 0.0000000 0.000 18.855072 0.0000000 -.51220132 -17.765002 0.0000000 -.31297283 -.42313078 0.0000000 94.227132 0.0000000 -2.7669889 -10.346532 0.0000000 0.0000000 1026.3990 H1 H1 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 2.6739317 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 3.0704533 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 3.0780352 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 2.6739317 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 3.0704533 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 3.0780352 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 }}} == Potential & Damping == Tang-Toennies damping on dispersion model. Single dispersion damping coefficient and single induction damping coefficient. [[attachment:CH4-H2O-aniso.pot]] {{{ ! Damping Dispersion damping factor 1.88 Induction damping factor 1.35 ! Pair potential C O rho alpha C6 C7 C8 C9 C10 C11 C12 00 00 0 5.375834 2.106968 16.90574 0.0 497.2595 0.0 24469.86 0.0 668674.5 00 10 1 -0.015507 00 20 2 -0.064900 00 22c 2 -0.151909 END C HW rho alpha C6 C7 C8 C9 C10 00 00 0 4.769332 1.539480 4.77852 0.0 87.49391 0.0 4100.564 00 10 1 -0.100053 00 11c 1 0.081363 END H O rho alpha C6 C7 C8 C9 C10 00 00 0 5.265648 1.756528 8.09713 0.0 85.56545 0.0 1658.857 00 10 1 -0.002486 10 00 1 -0.331392 00 20 2 0.015588 00 22c 2 -0.144187 END H HW rho alpha C6 00 00 0 4.109502 1.890521 2.47039 00 10 1 -0.292882 00 11c 1 0.009255 10 00 1 -0.238494 END }}} == Axis file == The local, anisotropic polarizabilities and the short-range anisotropy are defined in the local axis frame defined as follows: [[attachment:H2O.axes]] {{{ Axes O z between H1 and H2 x from H1 to H2 H1 z from O to H1 x from H1 to H2 H2 z from O to H2 x from H2 to H1 End }}} [[attachment:CH4.axes]] {{{ Axes C z from C to H1 x from H3 to H2 H1 z from C to H1 x from H3 to H2 H2 z from C to H2 x from H4 to H1 H3 z from C to H3 x from H1 to H4 H4 z from C to H4 x from H2 to H3 End }}} == Sample Orient command file == You will need the above files present in the directory as they are **included** into this Orient file. Orient version: 4.7/4.8 [[attachment:CH4-H2O-aniso.ornt]] {{{ UNITS BOHR Parameters Sites 20 polarizable 20 S-functions 50000 Alphas 50000 Parameter-sets 50000 Pairs 100000 End Types C Z 6 H Z 1 O Z 8 HW Z 1 End Variables Rx 0.0 B Ry 0.0 B Rz 0.0 B alpha 0.0 D Nx 0.0 Ny 0.0 Nz 0.0 Index 0 End Molecule CH4 at 0.0 0.0 0.0 rotated by 0.0 about 1.0 0.0 0.0 #include CH4_aTZ_B+DF_z0.1_aTZset2_L4.mom End Edit CH4 #include CH4.axes Bonds Auto End Polarizabilities for CH4 ! Assumed that the pols are in the local-axes ! So they are read after axes are defined Read rank 3 #include CH4_daTZ_ref_wt4_L3_static.pol End Limit rank 3 for C H1 H2 H3 H4 End Molecule H2O at Rx Ry Rz ROTATED BY alpha ABOUT Nx Ny Nz #include H2O_daTZ_B+DF_z0.1_aQZset2_L4.mom End Edit H2O #include H2O.axes Bonds Auto End Polarizabilities for H2O ! Assumed that the pols are in the local-axes ! So they are read after axes are defined Read rank 3 #include H2O_daTZ_ref_wt4_L3_static.pol End Limit rank 3 for O H1 H2 End Pairs #include CH4-H2O-aniso.pot End Units Bohr kJ/mol Switch Induce On Iterate On Options Induction Iterations 100 Convergence 1e-12 End Energy Table Format f12.6 Print es er ind disp total Variables Index Rx Ry Rz alpha Nx Ny Nz 3 0.00000000 -5.23172000 0.10250400 152.84713000 0.68617877 -0.68617877 0.24148992 4 0.00000000 -5.55870250 0.10891050 152.84713000 0.68617877 -0.68617877 0.24148992 5 0.00000000 -5.88568500 0.11531700 152.84713000 0.68617877 -0.68617877 0.24148992 6 0.00000000 -6.21266750 0.12172350 152.84713000 0.68617877 -0.68617877 0.24148992 7 0.00000000 -6.40885700 0.12556740 152.84713000 0.68617877 -0.68617877 0.24148992 8 0.00000000 -6.53965000 0.12813000 152.84713000 0.68617877 -0.68617877 0.24148992 9 0.00000000 -6.67044300 0.13069260 152.84713000 0.68617877 -0.68617877 0.24148992 10 0.00000000 -6.86663250 0.13453650 152.84713000 0.68617877 -0.68617877 0.24148992 11 0.00000000 -7.19361500 0.14094300 152.84713000 0.68617877 -0.68617877 0.24148992 12 0.00000000 -7.52059750 0.14734950 152.84713000 0.68617877 -0.68617877 0.24148992 13 0.00000000 -7.84758000 0.15375600 152.84713000 0.68617877 -0.68617877 0.24148992 14 0.00000000 -8.50154500 0.16656900 152.84713000 0.68617877 -0.68617877 0.24148992 15 0.00000000 -9.15551000 0.17938200 152.84713000 0.68617877 -0.68617877 0.24148992 End Finish }}} Output should end with [[attachment:end of output]] {{{ Rx Ry Rz alpha Nx Ny Nz Index es er ind disp total 3.00000 0.00000 -5.23172 0.10250 152.84713 0.68618 -0.68618 0.24149 -7.012829 60.618284 -4.315212 -28.072217 21.218025 4.00000 0.00000 -5.55870 0.10891 152.84713 0.68618 -0.68618 0.24149 -5.541818 35.272092 -2.951140 -19.688122 7.091011 5.00000 0.00000 -5.88568 0.11532 152.84713 0.68618 -0.68618 0.24149 -4.327969 20.458088 -2.044455 -13.863636 0.222028 6.00000 0.00000 -6.21267 0.12172 152.84713 0.68618 -0.68618 0.24149 -3.370476 11.839786 -1.433161 -9.817720 -2.781571 7.00000 0.00000 -6.40886 0.12557 152.84713 0.68618 -0.68618 0.24149 -2.903025 8.521615 -1.164327 -8.008170 -3.553907 8.00000 0.00000 -6.53965 0.12813 152.84713 0.68618 -0.68618 0.24149 -2.629887 6.842566 -1.015988 -7.002021 -3.805330 9.00000 0.00000 -6.67044 0.13069 152.84713 0.68618 -0.68618 0.24149 -2.384213 5.493704 -0.888106 -6.130421 -3.909036 10.00000 0.00000 -6.86663 0.13454 152.84713 0.68618 -0.68618 0.24149 -2.061384 3.951602 -0.728208 -5.035404 -3.873393 11.00000 0.00000 -7.19362 0.14094 152.84713 0.68618 -0.68618 0.24149 -1.625481 2.281578 -0.527686 -3.654768 -3.526357 12.00000 0.00000 -7.52060 0.14735 152.84713 0.68618 -0.68618 0.24149 -1.290422 1.317624 -0.386598 -2.679249 -3.038645 13.00000 0.00000 -7.84758 0.15376 152.84713 0.68618 -0.68618 0.24149 -1.031699 0.761365 -0.286358 -1.984750 -2.541441 14.00000 0.00000 -8.50155 0.16657 152.84713 0.68618 -0.68618 0.24149 -0.673702 0.254917 -0.162314 -1.124827 -1.705926 15.00000 0.00000 -9.15551 0.17938 152.84713 0.68618 -0.68618 0.24149 -0.452179 0.085778 -0.095950 -0.665209 -1.127561 }}}