Title water dimer cluster file : delta-HF Global Units Bohr degrees End MOLECULE water1 Units Bohr IP 0.4638 a.u. ! Vibrationally averaged geom. O1 8.0 0.00000000 0.00000000 0.00000000 H1 1.0 -1.45365196 0.00000000 -1.12168732 H2 1.0 1.45365196 0.00000000 -1.12168732 END MOLECULE water2 Units Bohr IP 0.4638 a.u. ! Vibrationally averaged geom. O1 8.0 0.00000000 0.00000000 0.00000000 H1 1.0 -1.45365196 0.00000000 -1.12168732 H2 1.0 1.45365196 0.00000000 -1.12168732 END Rotate water2 by {alpha} about {Nx} {Ny} {Nz} Place water2 at {Rx} {Ry} {Rz} Join water1 and water2 into water_dimer Show water_dimer in XYZ format Run-Type Delta-HF Molecules water1 and water2 File-Prefix {job} SCFcode NWChem Basis aug-cc-pVTZ Type DC Aux-Basis aug-cc-pVTZ Type DC Memory 2 GB End Finish