Contents
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.
<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:
<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
<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
FinishOutput should end with
<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