Differences between revisions 2 and 4 (spanning 2 versions)
⇤ ← Revision 2 as of 2021-03-26 17:13:44 →
Size: 22415
Editor: bsw388
Comment:
← Revision 4 as of 2021-03-31 15:37:28 → ⇥
Size: 22373
Editor: bsw388
Comment:
Deletions are marked like this. Additions are marked like this.
Line 1: Line 1:
## page was renamed from ajm/potentials/water/anisowater
#acl apw185:read,write,delete Known:read All:		 #acl +All:read apw185:read,write,delete Known:read All:
Line 6: Line 5:
[[ajm/potentials/water|Back to Water Potentials page]] [[AJMPublic/potentials/water|Back to Water Potentials page]]

Contents

  1. Water : Anisotropic model
    1. Citations
    2. Geometry and multipoles
    3. Polarizability
    4. Potential & Damping
    5. Axis file
    6. Sample Orient command file

Back to Water Potentials page

Water : Anisotropic model

Summary:

  • - L4 ISA-DMA model for electrostatics. No damping. - L3, anisotropic damped polarization model

    - $C_{12}$, isotropic damped dispersion model - Anisotropic 10, 20 and 22c terms on O, anisotropic 10 and 11c terms on hydrogen. - 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.

H2O_daTZ_B+DF_z0.1_aQZset2_L4.mom 

<code | 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    H     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    H     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

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.

H2O_daTZ_ref_wt4_L3_static.pol 

<code | H2O_daTZ_ref_wt4_L3_static.pol>
# Static polarizabilities

O O
  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  5.8757934      0.0000000      0.0000000     -3.3897288      0.0000000    
  0.0000000      2.8974678      0.0000000     -3.6365435      0.0000000    
  0.0000000     -8.6221441      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      6.5000178      0.0000000      0.0000000      3.2732374    
  0.0000000      0.0000000      0.0000000      0.0000000      13.822410    
  0.0000000      0.0000000      0.0000000     -14.844736      0.0000000    
  0.000  0.0000000      0.0000000      5.6509062      0.0000000      0.0000000    
 -2.1500681      0.0000000      0.0000000      0.0000000      0.0000000    
 -4.5122123      0.0000000      0.0000000      0.0000000     -17.489275    
  0.000 -3.3897288      0.0000000      0.0000000      18.858820      0.0000000    
  0.0000000      15.067780      0.0000000     0.78561129     0.82200040    
  0.0000000      1.4633191      0.0000000     0.16764731      0.0000000    
  0.000  0.0000000      3.2732374      0.0000000      0.0000000      20.911721    
  0.0000000     -.61418394E-01  0.0000000     -.80603401     -4.1039635    
  0.0000000     0.35142101      0.0000000     -7.1092025      0.0000000    
  0.000  0.0000000      0.0000000     -2.1500681      0.0000000      0.0000000    
  33.301433      0.0000000      0.0000000      0.0000000      0.0000000    
  10.990663      0.0000000      0.0000000      0.0000000     -19.790110    
  0.000  2.8974678      0.0000000      0.0000000      15.067780     -.61418394E-01
  0.0000000      24.904919      0.0000000      20.262685     -1.0083506    
  0.0000000     0.41659226      0.0000000     -.30892309      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000      22.772251      0.0000000      0.0000000    
  0.0000000      0.0000000     -14.019709      0.0000000      0.0000000    
  0.000 -3.6365435      0.0000000      0.0000000     0.78561129     -.80603401    
  0.0000000      20.262685      0.0000000      252.01573      2.7351932    
  0.0000000      49.573411      0.0000000      1.4971095      0.0000000    
  0.000  0.0000000      13.822410      0.0000000     0.82200040     -4.1039635    
  0.0000000     -1.0083506      0.0000000      2.7351932      207.33784    
  0.0000000     -3.4739037      0.0000000      38.493651      0.0000000    
  0.000  0.0000000      0.0000000     -4.5122123      0.0000000      0.0000000    
  10.990663      0.0000000      0.0000000      0.0000000      0.0000000    
  285.22531      0.0000000      0.0000000      0.0000000      6.3765611    
  0.000 -8.6221441      0.0000000      0.0000000      1.4633191     0.35142101    
  0.0000000     0.41659226      0.0000000      49.573411     -3.4739037    
  0.0000000      236.30645      0.0000000      0.0000000      0.0000000    
  0.000  0.0000000      0.0000000      0.0000000      0.0000000      0.0000000    
  0.0000000      0.0000000     -14.019709      0.0000000      0.0000000    
  0.0000000      0.0000000      279.81398      0.0000000      0.0000000    
  0.000  0.0000000     -14.844736      0.0000000     0.16764731     -7.1092025    
  0.0000000     -.30892309      0.0000000      1.4971095      38.493651    
  0.0000000      0.0000000      0.0000000      283.47721      0.0000000    
  0.000  0.0000000      0.0000000     -17.489275      0.0000000      0.0000000    
 -19.790110      0.0000000      0.0000000      0.0000000      0.0000000    
  6.3765611      0.0000000      0.0000000      0.0000000      244.53973    

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  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      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    

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      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

Dispersion coefficients taken from $C_{12}$ anisotropic model. Tang-Toennies damping. Single dispersion damping coefficient, induction damping coefficient dependent on site pair.

H2O2-aniso.pot 

<code| H2O2-aniso.pot>
      ! Pair-Potential: Atom-Atom Potential
O  O           rho       alpha
   00 00 0   5.708375    1.938389
   00 10 1  -0.006926
   10 00 1  -0.006926
   00 20 2   0.008423
   00 22c 2  -0.112193
   20 00 2   0.008423
   22c 00 2  -0.112193
END
O  H           rho       alpha
   00 00 0   4.780504    1.898041
   00 10 1  -0.284393
   00 11c 1   0.037254
   10 00 1   0.006028
   20 00 2   0.015047
   22c 00 2  -0.178771
END
H  H           rho       alpha
   00 00 0   3.695294    1.919206
   00 10 1  -0.116795
   00 11c 1   0.008243
   10 00 1  -0.116795
   11c 00 1   0.008243
END      
      ! Damping
   H  O
      Induction  damping factor 1.47
      Dispersion damping factor 1.89
    End
    O  O
      Induction  damping factor 1.08
      Dispersion damping factor 1.89
    End
    H  H
      Induction  damping factor 2.00
      Dispersion damping factor 1.89
    End      
  ! Dispersion
  O  O               C6             C7             C8             C9             C10            C11            C12
    00   00   0   18.65100         0.0          404.1823         0.0          11886.55         0.0          253436.4
  End
  H  O               C6             C7             C8             C9             C10            C11            C12
    00   00   0   5.198981         0.0          55.85792         0.0          1081.399
  End
  H  H               C6             C7             C8             C9             C10            C11            C12
    00   00   0   1.480481
  End

Axis file

The local, anisotropic polarizabilities and the short-range anisotropy are defined in the local axis frame defined as follows:

H2O.axes 

<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

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

H2O2-aniso.ornt 

<code | H2O2-aniso.ornt>

UNITS BOHR

Parameters
      Sites     100 polarizable     100
      S-functions 50000
      Alphas 50000
      Parameter-sets 50000
      Pairs 100000
      Molecules 10
End

Types
       O         Z     8
       H         Z     1
End

Variables
  Rx   10.0 B
  Ry    0.0 B
  Rz    0.0 B
  alpha 0.0 D
  Nx    0.0
  Ny    0.0
  Nz    1.0
  Index  0
End

Molecule  H2O_A at  0 0 0 rotated by 0  about 0 0 1
  #include H2O_daTZ_B+DF_z0.1_aQZset2_L4.mom
End
  Edit H2O_A
   #include H2O.axes
   Bonds Auto
End
 Polarizabilities for H2O_A
   ! 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

Molecule  H2O_B at  Rx Ry Rz rotated by alpha  about Nx Ny Nz
  #include H2O_daTZ_B+DF_z0.1_aQZset2_L4.mom
End
Edit H2O_B
   #include H2O.axes
   Bonds Auto
End
 Polarizabilities for H2O_B
   ! 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 ./H2O2-aniso.pot
End

Units Bohr kJ/mol

Switch Induce On Iterate On
Options
  Induction Iterations 100  Convergence 1e-12
End

Units Bohr kJ/mol

Comment "Energy calculation"
Energy Table Format e15.7 Print es er ind disp total
  Variables
  Index   Rx   Ry   Rz   alpha  Nx  Ny  Nz
# Separations in Angstrom are as follows:
# INDEX  913  914  900  901    902  903  904  905  906  907  908  909  910  911  912
# R_OO = 2.2, 2.3, 2.4, 2.5, 2.9924 3.5  4.0  5.0  6.0  2.7, 2.8, 2.9, 3.1, 3.2, 3.3
# Global min at label 909
# UNITS BOHR
# UNITS DEGREES
# LABELS  INDEX    Rx       Ry       Rz         alpha     Nx        Ny       Nz
   913  -3.553601   0.000000  -2.157747 133.125050  -0.637206   0.637207  -0.433515
   914  -3.715128   0.000000  -2.255827 133.125050  -0.637206   0.637207  -0.433515
   900  -3.876655   0.000000  -2.353906 133.125050  -0.637206   0.637207  -0.433515
   901  -4.038182   0.000000  -2.451986 133.125050  -0.637206   0.637207  -0.433515
   907  -4.361237   0.000000  -2.648145 133.125050  -0.637206   0.637207  -0.433515
   908  -4.522764   0.000000  -2.746224 133.125050  -0.637206   0.637207  -0.433515
   909  -4.684292   0.000000  -2.844303 133.125050  -0.637206   0.637207  -0.433515
   902  -4.833522   0.000000  -2.934916 133.125050  -0.637206   0.637207  -0.433515
   910  -5.007346   0.000000  -3.040462 133.125050  -0.637206   0.637207  -0.433515
   911  -5.168874   0.000000  -3.138542 133.125050  -0.637206   0.637207  -0.433515
   912  -5.330401   0.000000  -3.236621 133.125050  -0.637206   0.637207  -0.433515
   903  -5.653455   0.000000  -3.432780 133.125050  -0.637206   0.637207  -0.433515
   904  -6.461092   0.000000  -3.923177 133.125050  -0.637206   0.637207  -0.433515
   905  -8.076365   0.000000  -4.903971 133.125050  -0.637206   0.637207  -0.433515
   906  -9.691638   0.000000  -5.884766 133.125050  -0.637206   0.637207  -0.433515
End

Finish

Output should end with

end of output 

<code | end of output>
         Rx         Ry         Rz      alpha         Nx         Ny         Nz      Index      es         er         ind        disp       total
  913.00000   -3.55360    0.00000   -2.15775  133.12505   -0.63721    0.63721   -0.43351 -0.872540E+02  0.247844E+03 -0.365889E+02 -0.433422E+02  0.806588E+02
  914.00000   -3.71513    0.00000   -2.25583  133.12505   -0.63721    0.63721   -0.43351 -0.712753E+02  0.173475E+03 -0.273235E+02 -0.348932E+02  0.399834E+02
  900.00000   -3.87665    0.00000   -2.35391  133.12505   -0.63721    0.63721   -0.43351 -0.589663E+02  0.121380E+03 -0.205184E+02 -0.280731E+02  0.138220E+02
  901.00000   -4.03818    0.00000   -2.45199  133.12505   -0.63721    0.63721   -0.43351 -0.493256E+02  0.849038E+02 -0.154948E+02 -0.225855E+02 -0.250215E+01
  907.00000   -4.36124    0.00000   -2.64814  133.12505   -0.63721    0.63721   -0.43351 -0.355042E+02  0.415124E+02 -0.898724E+01 -0.146491E+02 -0.176281E+02
  908.00000   -4.52276    0.00000   -2.74622  133.12505   -0.63721    0.63721   -0.43351 -0.304918E+02  0.290186E+02 -0.690344E+01 -0.118211E+02 -0.201977E+02
  909.00000   -4.68429    0.00000   -2.84430  133.12505   -0.63721    0.63721   -0.43351 -0.263739E+02  0.202816E+02 -0.533363E+01 -0.955670E+01 -0.209825E+02
  902.00000   -4.83352    0.00000   -2.93492  133.12505   -0.63721    0.63721   -0.43351 -0.231989E+02  0.145653E+02 -0.422451E+01 -0.786758E+01 -0.207257E+02
  910.00000   -5.00735    0.00000   -3.04046  133.12505   -0.63721    0.63721   -0.43351 -0.201076E+02  0.990326E+01 -0.324055E+01 -0.628977E+01 -0.197347E+02
  911.00000   -5.16887    0.00000   -3.13854  133.12505   -0.63721    0.63721   -0.43351 -0.177057E+02  0.691892E+01 -0.254865E+01 -0.512358E+01 -0.184591E+02
  912.00000   -5.33040    0.00000   -3.23662  133.12505   -0.63721    0.63721   -0.43351 -0.156696E+02  0.483343E+01 -0.201661E+01 -0.418649E+01 -0.170393E+02
  903.00000   -5.65346    0.00000   -3.43278  133.12505   -0.63721    0.63721   -0.43351 -0.124420E+02  0.235818E+01 -0.128562E+01 -0.282345E+01 -0.141929E+02
  904.00000   -6.46109    0.00000   -3.92318  133.12505   -0.63721    0.63721   -0.43351 -0.747113E+01  0.391625E+00 -0.462509E+00 -0.112613E+01 -0.866814E+01
  905.00000   -8.07636    0.00000   -4.90397  133.12505   -0.63721    0.63721   -0.43351 -0.330421E+01  0.107683E-01 -0.878200E-01 -0.239926E+00 -0.362119E+01
  906.00000   -9.69164    0.00000   -5.88477  133.12505   -0.63721    0.63721   -0.43351 -0.174564E+01  0.295501E-03 -0.241472E-01 -0.707484E-01 -0.184024E+01

AJMPublic/potentials/water/anisowater (last edited 2021-03-31 15:37:28 by bsw388)