#acl +All:read apw185:read,write,delete Known:read All: <> [[AJMPublic/potentials/water-methane|Back to Water-Methane Potentials page]] = Water-Methane : Isotropic model with tetrahedral charge arrangement on water = Summary: 1. 5 site charge model on water and ISA charges on methane for electrostatics. No damping. 1. L1, isotropic undamped polarization model. 1. $C_{12}$, isotropic damped dispersion model. 1. Isotropic exchange-repulsion terms only. Units: Atomic Units == Citations == * A. J. Misquitta & A. J. Stone, //Ab initio atom–atom potentials using CamCASP: Theory// == Geometry and charges == Source for water: Mulfit Source for methane: BS-ISA, A+DF $\zeta=0.1$ aug-cc-pVTZ main basis with aQZ/set2 aux basis. PBE0/AC. CamCASP 5.8. [[attachment:H2O_5site-tet.mom]] {{{ O 0.000000 0.000000 0.000000 Type O Rank 0 Q00 = -3.40282 H1 -1.453652 0.000000 -1.121687 Type H Rank 0 Q00 = 0.57768 H2 1.453652 0.000000 -1.121687 Type H Rank 0 Q00 = 0.57768 L1 0.000000 0.347336 0.245064 Type L Rank 0 Q00 = 1.12373 L2 0.000000 -0.347336 0.245064 Type L Rank 0 Q00 = 1.12373 }}} [[attachment:CH4-ISA.mom]] {{{ ! Based on DF-type : ISA C 0.00000000 0.00000000 0.00000000 Type C Rank 0 -0.413530 H1 0.00000000 2.07703578 0.00000000 Type H Rank 0 0.103598 H2 1.69589261 -0.69234525 0.97912406 Type H Rank 0 0.103383 H3 -1.69589261 -0.69234525 0.97912406 Type H Rank 0 0.103383 H4 0.00000000 -0.69234525 -1.95824810 Type H Rank 0 0.103166 }}} == Polarizability == Source: Averaged terms taken from WSM L3,aniso; then multiplied by 0.9 for water (see [[ajm/potentials/water/isowater5stet| water model]] and 1.08735 to better fit low-energy water-methane dimers. Main basis: d-aug-cc-pVTZ; Aux-basis: aug-cc-pVQZ. PBE0/AC with ALDA+CHF kernel. CamCASP 5.8. [[attachment:H2O_daTZ_ref_wt4_L3_static-0_9averaged.pol]] {{{ # Static polarizabilities O O 0.000 0.0000000 0.0000000 0.0000000 0.000 5.40801522 0.0000000 0.0000000 0.000 0.0000000 5.40801522 0.0000000 0.000 0.0000000 0.0000000 5.40801522 H1 H1 0.000 0.0000000 0.0000000 0.0000000 0.000 1.60741755 0.0000000 0.0000000 0.000 0.0000000 1.60741755 0.0000000 0.000 0.0000000 0.0000000 1.60741755 H2 H2 0.000 0.0000000 0.0000000 0.0000000 0.000 1.60741755 0.0000000 0.0000000 0.000 0.0000000 1.60741755 0.0000000 0.000 0.0000000 0.0000000 1.60741755 }}} [[attachment:CH4-averaged-scaled.pol]] {{{ # Static polarizabilities C C 0.000 0.0000000 0.0000000 0.0000000 0.000 6.31667820135 0.0000000 0.0000000 0.000 0.0000000 6.31667820135 0.0000000 0.000 0.0000000 0.0000000 6.31667820135 H1 H1 0.000 0.0000000 0.0000000 0.0000000 0.000 3.19768616524 0.0000000 0.0000000 0.000 0.0000000 3.19768616524 0.0000000 0.000 0.0000000 0.0000000 3.19768616524 H2 H2 0.000 0.0000000 0.0000000 0.0000000 0.000 3.19768616524 0.0000000 0.0000000 0.000 0.0000000 3.19768616524 0.0000000 0.000 0.0000000 0.0000000 3.19768616524 H3 H3 0.000 0.0000000 0.0000000 0.0000000 0.000 3.19768616524 0.0000000 0.0000000 0.000 0.0000000 3.19768616524 0.0000000 0.000 0.0000000 0.0000000 3.19768616524 H4 H4 0.000 0.0000000 0.0000000 0.0000000 0.000 3.19768616524 0.0000000 0.0000000 0.000 0.0000000 3.19768616524 0.0000000 0.000 0.0000000 0.0000000 3.19768616524 }}} == Potential & Damping == Dispersion coefficients taken from $C_{12}$ anisotropic model. Tang-Toennies damping. Single dispersion damping coefficient, no induction damping. [[attachment:CH4-H2O-iso-tet.pot]] {{{ C O rho alpha 00 00 0 6.344866 1.744816 END C HW rho alpha 00 00 0 4.250856 2.217943 END H O rho alpha 00 00 0 4.712749 1.920271 END H HW rho alpha 00 00 0 3.938414 1.705872 END ! Dispersion model C O Dispersion damping factor 1.88 End C HW Dispersion damping factor 1.88 End H O Dispersion damping factor 1.88 End H HW Dispersion damping factor 1.88 End C O C6 C7 C8 C9 C10 C11 C12 00 00 0 16.88311 0.0 497.2595 0.0 24469.86 0.0 668674.5 End C HW C6 C7 C8 C9 C10 C11 C12 00 00 0 4.753501 0.0 87.49391 0.0 4100.564 End H O C6 C7 C8 C9 C10 C11 C12 00 00 0 7.994712 0.0 85.56545 0.0 1658.857 End H HW C6 C7 C8 C9 C10 C11 C12 00 00 0 2.285648 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-iso-tet.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 L Z 0 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-ISA.mom End Polarizabilities for CH4 Read rank 1 #include CH4-averaged-scaled.pol End Limit rank 1 for C H1 H2 H3 H4 End Molecule H2O at Rx Ry Rz ROTATED BY alpha ABOUT Nx Ny Nz #include H2O_5site-tet.mom End Polarizabilities for H2O Read rank 1 #include H2O_daTZ_ref_wt4_L3_static-0_9averaged.pol End Limit rank 1 for O H1 H2 End Pairs #include CH4-H2O-iso-tet.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 -8.691824 63.526968 -8.404186 -27.479352 18.951606 4.00000 0.00000 -5.55870 0.10891 152.84713 0.68618 -0.68618 0.24149 -6.049812 35.918622 -5.010996 -19.249492 5.608322 5.00000 0.00000 -5.88568 0.11532 152.84713 0.68618 -0.68618 0.24149 -4.296750 20.379915 -3.138842 -13.540474 -0.596151 6.00000 0.00000 -6.21267 0.12172 152.84713 0.68618 -0.68618 0.24149 -3.108953 11.595261 -2.042047 -9.579946 -3.135685 7.00000 0.00000 -6.40886 0.12557 152.84713 0.68618 -0.68618 0.24149 -2.581664 8.275468 -1.601726 -7.810300 -3.718222 8.00000 0.00000 -6.53965 0.12813 152.84713 0.68618 -0.68618 0.24149 -2.288268 6.611479 -1.369867 -6.826881 -3.873536 9.00000 0.00000 -6.67044 0.13069 152.84713 0.68618 -0.68618 0.24149 -2.033305 5.283508 -1.176393 -5.975322 -3.901512 10.00000 0.00000 -6.86663 0.13454 152.84713 0.68618 -0.68618 0.24149 -1.710830 3.776198 -0.942928 -4.905996 -3.783556 11.00000 0.00000 -7.19362 0.14094 152.84713 0.68618 -0.68618 0.24149 -1.297638 2.159675 -0.663633 -3.558695 -3.360291 12.00000 0.00000 -7.52060 0.14735 152.84713 0.68618 -0.68618 0.24149 -0.997328 1.236433 -0.476274 -2.607489 -2.844657 13.00000 0.00000 -7.84758 0.15376 152.84713 0.68618 -0.68618 0.24149 -0.775887 0.708432 -0.347805 -1.930770 -2.346030 14.00000 0.00000 -8.50155 0.16657 152.84713 0.68618 -0.68618 0.24149 -0.485209 0.232956 -0.194102 -1.093547 -1.539902 15.00000 0.00000 -9.15551 0.17938 152.84713 0.68618 -0.68618 0.24149 -0.315273 0.076705 -0.114083 -0.646459 -0.999110 }}}