Contents
Water dimer: geometry specification
This is the format used for specifying the dimer using angle-axis coordinates.
# Separations in Angstrom: # 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 # # UNITS BOHR # UNITS DEGREES # LABELS INDEX Rx Ry Rz alpha Nx Ny Nz 900 -3.87665518855 0.0 -2.35390632223 133.12505 -0.637206 0.637207 -0.433515 901 -4.03818248 0.0 -2.45198575 133.12505 -0.637206 0.637207 -0.433515 902 -4.83352211 0.0 -2.93491622 133.12505 -0.637206 0.637207 -0.433515 903 -5.65345548 0.0 -3.43278005 133.12505 -0.637206 0.637207 -0.433515 904 -6.46109198 0.0 -3.92317720 133.12505 -0.637206 0.637207 -0.433515 905 -8.07636497 0.0 -4.90397150 133.12505 -0.637206 0.637207 -0.433515 906 -9.69163797 0.0 -5.88476580 133.12505 -0.637206 0.637207 -0.433515 907 -4.36123708712 0.0 -2.64814461251 133.12505 -0.637206 0.637207 -0.433515 908 -4.52276438665 0.0 -2.7462240426 133.12505 -0.637206 0.637207 -0.433515 909 -4.68429168617 0.0 -2.84430347269 133.12505 -0.637206 0.637207 -0.433515 910 -5.00734628521 0.0 -3.04046233288 133.12505 -0.637206 0.637207 -0.433515 911 -5.16887358474 0.0 -3.13854176297 133.12505 -0.637206 0.637207 -0.433515 912 -5.33040088426 0.0 -3.23662119306 133.12505 -0.637206 0.637207 -0.433515 913 -3.55360058951 0.0 -2.15774746204 133.12505 -0.637206 0.637207 -0.433515 914 -3.71512788903 0.0 -2.25582689213 133.12505 -0.637206 0.637207 -0.433515