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
<code | 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
<code | 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.
<code| 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<code| 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<code| 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<code| 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:
<code| 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