#acl +All:read apw185:read,write,delete Known:read All: <> [[AJMPublic/potentials/water|Back to Water Potentials page]] = Water : 5 site isotropic model with sites according to SAPT5s = Summary: 1. 5 site charge model for electrostatics. No damping. 1. L1, isotropic undamped polarization model. 1. $C_{12}$, isotropic damped dispersion model. 1. 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) [[attachment: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. [[attachment: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. [[attachment: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 [[attachment: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 Finish }}} Output should end with [[attachment: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 }}}