Note Modified ASP-W4 potential for water. Note Molpro MRCI multipole moments with respect to axes with x in plane, Note z parallel to C2. Note Dispersion coefficients from Wormer & Hettema, JCP (1992) 97, 5592 Note Charge transfer term calculated by AJS using IMPT, fitted by CM to Note anisotropic exponential attraction Note Polarizabilities as in original paper. Note Damping is site-site isotropic Tang-Toennies, scale factor 1.92. Types O Z 8 H Z 1 CM Z 0 Mass 0 nolabel CT Z 0 Mass 0 nolabel ( Charge-transfer site, coincident with O ) End Molecule Water1 at x1 y1 z1 rotated alpha1 beta1 gamma1 type CT O at 0.0 0.0 0.0 Type O Rank 4 Q00 = -0.330960 Q10 = -0.297907 Q20 = 0.117935 Q22c = 0.673922 Q30 = -0.151827 Q32c = 0.303856 Q40 = 0.114584 Q42c = -0.183221 Q44c = -0.065424 H2 at polar 1.808657595 127.74 0 rotated 0 127.74 180 Rank -1 Type H H2' at polar 1.808657595 127.74 0 Rank 4 Q00 = 0.165480 Q10 = -0.050267 Q11c = 0.144471 Q20 = 0.047356 Q21c = -0.085999 Q22c = 0.064345 Q30 = -0.052434 Q31c = -0.117723 Q32c = 0.195233 Q33c = -0.118823 Q40 = -0.117187 Q41c = 0.029905 Q42c = 0.197992 Q43c = -0.247286 Q44c = 0.123927 H1 at polar 1.808657595 127.74 180 rotated 0 -127.74 0 Rank -1 Type H H1' at polar 1.808657595 127.74 180 Rank 4 Q00 = 0.165480 Q10 = -0.050267 Q11c = -0.144471 Q20 = 0.047356 Q21c = 0.085999 Q22c = 0.064345 Q30 = -0.052434 Q31c = 0.117723 Q32c = 0.195233 Q33c = 0.118823 Q40 = -0.117187 Q41c = -0.029905 Q42c = 0.197992 Q43c = 0.247286 Q44c = 0.123927 CM at 0.0 0.0 -0.122991736 Type CM rank -1 End Polarizabilities for Water1 Read rank 2 site O ( 00 10 11c 11s 20 21c 21s 22c 22s) (00) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 (10) 0.0 9.907 0.0 0.0 -4.249 0.0 0.0 -4.409 0.0 (11c) 0.0 0.0 10.311 0.0 0.0 -11.92 0.0 0.0 0.0 (11s) 0.0 0.0 0.0 9.549 0.0 0.0 -3.575 0.0 0.0 (20) 0.0 -4.249 0.0 0.0 29.871 0.0 0.0 -0.425 0.0 (21c) 0.0 0.0 -11.92 0.0 0.0 52.566 0.0 0.0 0.0 (21s) 0.0 0.0 0.0 -3.575 0.0 0.0 28.179 0.0 0.0 (22c) 0.0 -4.409 0.0 0.0 -0.425 0.0 0.0 37.273 0.0 (22s) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 31.449 End Molecule Water2 at x2 y2 z2 rotated alpha2 beta2 gamma2 type CT O at 0.0 0.0 0.0 Type O Rank 4 Q00 = -0.330960 Q10 = -0.297907 Q20 = 0.117935 Q22c = 0.673922 Q30 = -0.151827 Q32c = 0.303856 Q40 = 0.114584 Q42c = -0.183221 Q44c = -0.065424 H2 at polar 1.808657595 127.74 0 rotated 0 127.74 180 Rank -1 Type H H2' at polar 1.808657595 127.74 0 Rank 4 Q00 = 0.165480 Q10 = -0.050267 Q11c = 0.144471 Q20 = 0.047356 Q21c = -0.085999 Q22c = 0.064345 Q30 = -0.052434 Q31c = -0.117723 Q32c = 0.195233 Q33c = -0.118823 Q40 = -0.117187 Q41c = 0.029905 Q42c = 0.197992 Q43c = -0.247286 Q44c = 0.123927 H1 at polar 1.808657595 127.74 180 rotated 0 -127.74 0 Rank -1 Type H H1' at polar 1.808657595 127.74 180 Rank 4 Q00 = 0.165480 Q10 = -0.050267 Q11c = -0.144471 Q20 = 0.047356 Q21c = 0.085999 Q22c = 0.064345 Q30 = -0.052434 Q31c = 0.117723 Q32c = 0.195233 Q33c = 0.118823 Q40 = -0.117187 Q41c = -0.029905 Q42c = 0.197992 Q43c = 0.247286 Q44c = 0.123927 CM at 0.0 0.0 -0.122991736 Type CM rank -1 End Polarizabilities for Water2 Read rank 2 site O ( 00 10 11c 11s 20 21c 21s 22c 22s) (00) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 (10) 0.0 9.907 0.0 0.0 -4.249 0.0 0.0 -4.409 0.0 (11c) 0.0 0.0 10.311 0.0 0.0 -11.92 0.0 0.0 0.0 (11s) 0.0 0.0 0.0 9.549 0.0 0.0 -3.575 0.0 0.0 (20) 0.0 -4.249 0.0 0.0 29.871 0.0 0.0 -0.425 0.0 (21c) 0.0 0.0 -11.92 0.0 0.0 52.566 0.0 0.0 0.0 (21s) 0.0 0.0 0.0 -3.575 0.0 0.0 28.179 0.0 0.0 (22c) 0.0 -4.409 0.0 0.0 -0.425 0.0 0.0 37.273 0.0 (22s) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 31.449 End Units mH Pairs Damping factor 1.41 (This will apply to induction ) CM CM C6 C7 C8 C9 C10 Damping factor 1.92 00 00 0 46443.0 0.0 1141700.0 0.0 33441000.0 10 00 1 0.0 -58982.1 0.0 -1890995.4 20 00 2 0.0 0.0 31975.8 0.0 1015622.1 22c 00 2 1899.3 0.0 85128.5 0.0 1493227.5 22c 22c 4 248.6 0.0 0.0 0.0 30 00 3 0.0 10730.4 0.0 747009.0 32c 00 3 0.0 -19536.8 0.0 -1465660.7 42c 00 4 0.0 0.0 46527.6 0.0 3023117.2 10 10 2 0.0 0.0 68209.7 0.0 2642213.6 10 10 0 0.0 0.0 -21304.2 0.0 -924915.1 40 00 4 0.0 0.0 -37166.7 0.0 -2349333.3 32c 10 4 0.0 0.0 24516.8 0.0 2130963.0 30 10 4 0.0 0.0 -13480.7 0.0 -1085514.0 44c 00 4 0.0 0.0 22014.6 0.0 1030490.3 32c 32c 6 0.0 0.0 42445.5 0.0 1570995.5 End CT H rho alpha Unit -1.0 00 00 0 3.899244 1.794173 00 10 1 -0.826647 00 20 2 0.706998 00 30 3 -0.223902 22c 00 2 -0.208578 End O O rho alpha 00 00 0 5.68 2.002732 10 00 1 0.194693 20 00 2 -0.395620 22c 00 2 0.099227 30 00 3 0.360409 32c 00 3 -0.204826 40 00 4 -0.117409 42c 00 4 0.070905 End O H rho alpha 00 00 0 4.78 1.980393 10 00 1 0.194693 20 00 2 -0.395620 22c 00 2 0.099227 30 00 3 0.360409 32c 00 3 -0.204828 40 00 4 -0.117409 42c 00 4 0.070905 00 10 1 -0.402480 00 11c 1 -0.281719 00 20 2 0.006327 00 21c 2 -0.143812 00 22c 2 0.032326 00 30 3 0.068294 00 31c 3 0.074584 00 32c 3 0.026826 00 33c 3 0.142389 End H H rho alpha 00 00 0 3.88 1.929894 00 10 1 -0.402480 00 11c 1 -0.281719 00 20 2 0.006327 00 21c 2 -0.143812 00 22c 2 0.032326 00 30 3 0.068294 00 31c 3 0.074584 00 32c 3 0.026826 00 33c 3 0.142389 End End Switch induce on iterate on