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 Finish
Output 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