#acl +All:read apw185:read,write,delete Known:read All: <> [[AJMPublic/potentials/water|Back to Water Potentials page]] These models use Tang-Toennies damping, with a single dispersion damping coefficient. The potentials here differ in their induction damping coefficients. They are, in the order given: * A potential where each damping coefficient has been fitted. * A potential where damping has been determined from the vertical ionisation energy of the molecule. * The damping coefficient which would be the midpoint between these two damping methods. * The difference between the "midpoint" coefficients and the fitted coefficients applied again. To clarify, if we label these sets of coefficients as A,B,C and D in that order, C and D can be found as follows: $C=(A+B)/2$ $D=A + (A-C) = A + (A-B)/2$ = Geometry and multipoles = [[attachment:H2O_3site_daTZ_ISA-A.mom]] {{{ ! Multipole moments for H2O ! Based on DF-type : ISA-GRID O 0.00000000 0.00000000 0.00000000 Type O Rank 4 -0.826458 0.170731 -0.000004 -0.000000 0.013320 0.000005 0.000000 0.446098 -0.000000 -0.111202 0.000000 -0.000000 0.116581 -0.000000 0.000017 -0.000000 -0.395115 0.000013 -0.000000 0.449626 0.000000 -0.000042 0.000000 0.017959 0.000000 H1 -1.45365196 0.00000000 -1.12168732 Type H Rank 4 0.413222 0.008045 -0.026756 -0.000000 0.003752 0.007642 0.000000 0.036005 0.000000 0.005189 -0.017693 -0.000000 -0.014922 -0.000000 -0.005861 -0.000000 -0.000646 0.023456 0.000000 -0.002015 0.000000 -0.051099 0.000000 -0.038108 0.000000 H2 1.45365196 0.00000000 -1.12168732 Type H Rank 4 0.413227 0.008045 0.026753 -0.000000 0.003751 -0.007639 0.000000 0.036002 -0.000000 0.005190 0.017689 -0.000000 -0.014924 0.000000 0.005865 -0.000000 -0.000647 -0.023449 0.000000 -0.002012 -0.000000 0.051085 0.000000 -0.038101 -0.000000 }}} = Polarizability = [[attachment:H2O_3site_daTZ_ISApol_L1.pol]] {{{ ALPHA H2O SITE-NAMES O O RANK 1 TO 1 INDEX 0 FREQSQ 0.0000000 6.636912518476 0.000000000000 0.000000000000 0.000000000000 6.397939492453 0.000000000000 0.000000000000 0.000000000000 6.746166610856 ALPHA H2O SITE-NAMES H1 H1 RANK 1 TO 1 INDEX 0 FREQSQ 0.0000000 2.221233947114 -0.013585535815 0.000000000000 -0.013585535815 1.021508106671 0.000000000000 0.000000000000 0.000000000000 1.188309162710 ALPHA H2O SITE-NAMES H2 H2 RANK 1 TO 1 INDEX 0 FREQSQ 0.0000000 2.221233947114 -0.013585535815 0.000000000000 -0.013585535815 1.021508106671 0.000000000000 0.000000000000 0.000000000000 1.188309162710 ENDFILE }}} = Potential & Damping = Dispersion coefficients taken from $C_{12}$ anisotropic model. [[attachment:H2O2-L1-fulldamping.pot]] {{{ ! Pair-Potential: Atom-Atom Potential ! Sites: ! O H O O rho alpha C6 C8 C10 C12 00 00 0 0.576858E+01 0.188807E+01 0.243409E+02 0.489888E+03 0.125195E+05 0.238362E+06 00 10 1 0.106900E-01 10 00 1 0.106900E-01 00 20 2 0.183430E-01 00 22c 2 -0.109071E+00 20 00 2 0.183430E-01 22c 00 2 -0.109071E+00 END O H rho alpha C6 C8 C10 C12 00 00 0 0.473182E+01 0.195085E+01 0.433518E+01 0.559475E+02 0.117418E+04 0.131164E+05 00 10 1 -0.256307E+00 00 11c 1 0.201680E-01 10 00 1 0.304190E-01 20 00 2 0.120670E-01 22c 00 2 -0.147894E+00 END H H rho alpha C6 C8 C10 C12 00 00 0 0.354334E+01 0.205252E+01 0.783470E+00 0.435689E+01 0.906114E+02 0.771358E+03 00 10 1 -0.939740E-01 00 11c 1 0.305110E-01 10 00 1 -0.939740E-01 11c 00 1 0.305110E-01 END ! Damping O O Induction damping factor 1.25 Dispersion damping factor 1.7794 End H O Induction damping factor 1.77 Dispersion damping factor 1.9011 End H H Induction damping factor 2.00 Dispersion damping factor 2.0227 End }}} [[attachment:H2O2-L1-IPdamping.pot]] {{{ ! Pair-Potential: Atom-Atom Potential ! Sites: ! O H O O rho alpha C6 C8 C10 C12 00 00 0 0.578765E+01 0.188372E+01 0.243409E+02 0.489888E+03 0.125195E+05 0.238362E+06 00 10 1 0.902100E-02 10 00 1 0.902100E-02 00 20 2 0.172590E-01 00 22c 2 -0.110791E+00 20 00 2 0.172590E-01 22c 00 2 -0.110791E+00 END O H rho alpha C6 C8 C10 C12 00 00 0 0.471439E+01 0.196142E+01 0.433518E+01 0.559475E+02 0.117418E+04 0.131164E+05 00 10 1 -0.241072E+00 00 11c 1 0.191190E-01 10 00 1 0.305520E-01 20 00 2 0.118320E-01 22c 00 2 -0.151494E+00 END H H rho alpha C6 C8 C10 C12 00 00 0 0.353863E+01 0.205177E+01 0.783470E+00 0.435689E+01 0.906114E+02 0.771358E+03 00 10 1 -0.955150E-01 00 11c 1 0.318750E-01 10 00 1 -0.955150E-01 11c 00 1 0.318750E-01 END O O Induction damping factor 1.926 Dispersion damping factor 1.7794 End H O Induction damping factor 1.926 Dispersion damping factor 1.9011 End H H Induction damping factor 1.926 Dispersion damping factor 2.0227 End }}} [[attachment:H2O2-L1-middamping.pot]] {{{ ! Pair-Potential: Atom-Atom Potential ! Sites: ! O H O O rho alpha C6 C8 C10 C12 00 00 0 0.578239E+01 0.188368E+01 0.243409E+02 0.489888E+03 0.125195E+05 0.238362E+06 00 10 1 0.894200E-02 10 00 1 0.894200E-02 00 20 2 0.176270E-01 00 22c 2 -0.110628E+00 20 00 2 0.176270E-01 22c 00 2 -0.110628E+00 END O H rho alpha C6 C8 C10 C12 00 00 0 0.471983E+01 0.195723E+01 0.433518E+01 0.559475E+02 0.117418E+04 0.131164E+05 00 10 1 -0.247985E+00 00 11c 1 0.193130E-01 10 00 1 0.304100E-01 20 00 2 0.119050E-01 22c 00 2 -0.150406E+00 END H H rho alpha C6 C8 C10 C12 00 00 0 0.354056E+01 0.205447E+01 0.783470E+00 0.435689E+01 0.906114E+02 0.771358E+03 00 10 1 -0.945660E-01 00 11c 1 0.315620E-01 10 00 1 -0.945660E-01 11c 00 1 0.315620E-01 END O O Induction damping factor 1.588 Dispersion damping factor 1.7794 End H O Induction damping factor 1.848 Dispersion damping factor 1.9011 End H H Induction damping factor 1.963 Dispersion damping factor 2.0227 End }}} [[attachment:H2O2-L1-extradamping.pot]] {{{ ! Pair-Potential: Atom-Atom Potential ! Sites: ! O H O O rho alpha C6 C8 C10 C12 00 00 0 0.572821E+01 0.192097E+01 0.243409E+02 0.489888E+03 0.125195E+05 0.238362E+06 00 10 1 0.166150E-01 10 00 1 0.166150E-01 00 20 2 0.187140E-01 00 22c 2 -0.104404E+00 20 00 2 0.187140E-01 22c 00 2 -0.104404E+00 END O H rho alpha C6 C8 C10 C12 00 00 0 0.477079E+01 0.192783E+01 0.433518E+01 0.559475E+02 0.117418E+04 0.131164E+05 00 10 1 -0.265044E+00 00 11c 1 0.234330E-01 10 00 1 0.316490E-01 20 00 2 0.128540E-01 22c 00 2 -0.142211E+00 END H H rho alpha C6 C8 C10 C12 00 00 0 0.354696E+01 0.202344E+01 0.783470E+00 0.435689E+01 0.906114E+02 0.771358E+03 00 10 1 -0.915920E-01 00 11c 1 0.257080E-01 10 00 1 -0.915920E-01 11c 00 1 0.257080E-01 END O O Induction damping factor 0.912 Dispersion damping factor 1.7794 End H O Induction damping factor 1.692 Dispersion damping factor 1.9011 End H H Induction damping factor 2.037 Dispersion damping factor 2.0227 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 }}}