Contents
Water : 5 site isotropic model with sites according to SAPT5s
Summary:
- 5 site charge model for electrostatics. No damping.
- L1, isotropic undamped polarization model.
$C_{12}$, isotropic damped dispersion model.
- Isotropic exchange-repulsion terms only.
Units: Atomic Units
Citations
A. J. Misquitta & A. J. Stone, //Ab initio atom–atom potentials using CamCASP: Theory//
Mas, E. M., Bukowski, R., Szalewicz, K., Groenenboom, G. C., Wormer, P. E., & van der Avoird, A. (2000). Water pair potential of near spectroscopic accuracy. I. Analysis of potential surface and virial coefficients. The Journal of Chemical Physics, 113(16), 6687-6701.
Geometry and charges
Source: Mas et al. (2000)
<code | H2O_SAPT5s.mom>
O 0.000000 0.000000 0.000000 Type O Rank 0
0.2585046
H1 -1.453652 0.000000 -1.121687 Type HW Rank 0
0.5640504
H2 1.453652 0.000000 -1.121687 Type HW Rank 0
0.5640504
L1 0.000000 0.206721 -0.371792 Type L Rank 0
-0.6933027
L2 0.000000 -0.206721 -0.371792 Type L Rank 0
-0.6933027
Polarizability
Source: Averaged terms taken from WSM L3,aniso. Main basis: d-aug-cc-pVTZ; Aux-basis: aug-cc-pVQZ. PBE0/AC with ALDA+CHF kernel. CamCASP 5.8. Terms have been multiplied by $0.9$ to avoid extremely large polarisabilities at short H-O separations. Without reducing the polarisabilities, Orient's basin hopping search fails for hexamers or larger clusters.
H2O_daTZ_ref_wt4_L3_static-0_9averaged.pol
<code | H2O_daTZ_ref_wt4_L3_static-0_9averaged.pol> # Static polarizabilities O O 0.000 0.0000000 0.0000000 0.0000000 0.000 5.40801522 0.0000000 0.0000000 0.000 0.0000000 5.40801522 0.0000000 0.000 0.0000000 0.0000000 5.40801522 H1 H1 0.000 0.0000000 0.0000000 0.0000000 0.000 1.60741755 0.0000000 0.0000000 0.000 0.0000000 1.60741755 0.0000000 0.000 0.0000000 0.0000000 1.60741755 H2 H2 0.000 0.0000000 0.0000000 0.0000000 0.000 1.60741755 0.0000000 0.0000000 0.000 0.0000000 1.60741755 0.0000000 0.000 0.0000000 0.0000000 1.60741755
Potential & Damping
Dispersion coefficients taken from $C_{12}$ anisotropic model. Tang-Toennies damping. Single dispersion damping coefficient, no induction damping.
<code| H2O2-5s-sapt5s-iso.pot>
O O rho alpha
00 00 0 6.334974 1.498537
END
O HW rho alpha
00 00 0 3.943322 2.540729
END
HW HW rho alpha
00 00 0 4.434239 1.973160
END
! Damping
Induction DAMPING OFF
Dispersion damping factor 1.89
! 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
HW O C6 C7 C8 C9 C10 C11 C12
00 00 0 5.198981 0.0 55.85792 0.0 1081.399
End
HW HW C6 C7 C8 C9 C10 C11 C12
00 00 0 1.480481
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-iso-SAPT5s.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
HW Z 1
L Z 0
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_SAPT5s.mom
End
Polarizabilities for H2O_A
Read rank 1
#include H2O_daTZ_ref_wt4_L3_static-0_9averaged.pol
End
Limit rank 1 for O H1 H2
End
Molecule H2O_B at Rx Ry Rz rotated by alpha about Nx Ny Nz
#include H2O_SAPT5s.mom
End
Polarizabilities for H2O_B
Read rank 1
#include H2O_daTZ_ref_wt4_L3_static-0_9averaged.pol
End
Limit rank 1 for O H1 H2
End
Pairs
#include ./H2O2-5s-sapt5s-iso.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 -0.731861E+02 0.254769E+03 -0.677376E+02 -0.433421E+02 0.705032E+02
914.00000 -3.71513 0.00000 -2.25583 133.12505 -0.63721 0.63721 -0.43351 -0.615063E+02 0.170446E+03 -0.387025E+02 -0.348932E+02 0.353445E+02
900.00000 -3.87665 0.00000 -2.35391 133.12505 -0.63721 0.63721 -0.43351 -0.520780E+02 0.114902E+03 -0.240540E+02 -0.280731E+02 0.106968E+02
901.00000 -4.03818 0.00000 -2.45199 133.12505 -0.63721 0.63721 -0.43351 -0.444061E+02 0.780620E+02 -0.157935E+02 -0.225855E+02 -0.472314E+01
907.00000 -4.36124 0.00000 -2.64814 133.12505 -0.63721 0.63721 -0.43351 -0.329184E+02 0.368825E+02 -0.760157E+01 -0.146491E+02 -0.182866E+02
908.00000 -4.52276 0.00000 -2.74622 133.12505 -0.63721 0.63721 -0.43351 -0.285960E+02 0.256440E+02 -0.548998E+01 -0.118211E+02 -0.202630E+02
909.00000 -4.68429 0.00000 -2.84430 133.12505 -0.63721 0.63721 -0.43351 -0.249767E+02 0.179608E+02 -0.404801E+01 -0.955670E+01 -0.206207E+02
902.00000 -4.83352 0.00000 -2.93492 133.12505 -0.63721 0.63721 -0.43351 -0.221420E+02 0.130054E+02 -0.310349E+01 -0.786758E+01 -0.201076E+02
910.00000 -5.00735 0.00000 -3.04046 133.12505 -0.63721 0.63721 -0.43351 -0.193430E+02 0.899249E+01 -0.231565E+01 -0.628977E+01 -0.189559E+02
911.00000 -5.16887 0.00000 -3.13854 133.12505 -0.63721 0.63721 -0.43351 -0.171403E+02 0.642267E+01 -0.178913E+01 -0.512358E+01 -0.176304E+02
912.00000 -5.33040 0.00000 -3.23662 133.12505 -0.63721 0.63721 -0.43351 -0.152531E+02 0.461298E+01 -0.139920E+01 -0.418649E+01 -0.162258E+02
903.00000 -5.65346 0.00000 -3.43278 133.12505 -0.63721 0.63721 -0.43351 -0.122220E+02 0.241521E+01 -0.883352E+00 -0.282345E+01 -0.135136E+02
904.00000 -6.46109 0.00000 -3.92318 133.12505 -0.63721 0.63721 -0.43351 -0.745079E+01 0.511558E+00 -0.323857E+00 -0.112613E+01 -0.838922E+01
905.00000 -8.07636 0.00000 -4.90397 133.12505 -0.63721 0.63721 -0.43351 -0.334238E+01 0.266673E-01 -0.663135E-01 -0.239926E+00 -0.362195E+01
906.00000 -9.69164 0.00000 -5.88477 133.12505 -0.63721 0.63721 -0.43351 -0.177627E+01 0.150196E-02 -0.192385E-01 -0.707484E-01 -0.186475E+01