Title water dimer cluster file Global Units Bohr degrees End MOLECULE water1 Units Bohr ! ! Experimental IP. IP 0.4638 a.u. ! AC-shift computed using e_HOMO(aTZ/PBE0) = -0.3327 a.u. AC-Shift 0.1311 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 ! ! Experimental IP. IP 0.4638 a.u. ! AC-shift computed using e_HOMO(aTZ/PBE0) = -0.3327 a.u. AC-Shift 0.1311 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 SAPT(DFT) Molecules water1 and water2 File-Prefix {job} SCFcode NWChem Method DFT Func PBE0 AC CS00 Kernel ALDA+CHF Basis aug-cc-pVTZ Type MC+ Aux-Basis aug-cc-pVTZ Type DC+ Mid-Bond 3s2p1d1f Type Weighted Memory 2 GB End Finish