***,h2o-dimer MCBS gthresh,energy=1.d-8,orbital=1.d-8,grid=1.d-8 oldnorm=1 ca=2101.2 cb=2102.2 symmetry,nosym angstrom noorient geometry={ 1,O1,, -1.551007, -0.114520, 0.000000 2,H2,, -1.934259, 0.762503, 0.000000 3,H3,, -0.599677, 0.040712, 0.000000} basis={set,orbital; default,def2-tzvpp} {ks,pbe; save,$ca} monomerA,orb=$ca,core=1 symmetry,nosym angstrom noorient geometry={ 4,O4,, 1.350625, 0.111469, 0.000000 5,H5,, 1.680398, -0.373741, -0.758561 6,H6,, 1.680398, -0.373741, 0.758561} {ks,pbe; start,atdens; save,$cb} monomerB,orb=$cb,core=1 symmetry,nosym angstrom noorient geometry={ 1,O1,, -1.551007, -0.114520, 0.000000 2,H2,, -1.934259, 0.762503, 0.000000 3,H3,, -0.599677, 0.040712, 0.000000 4,O4,, 1.350625, 0.111469, 0.000000 5,H5,, 1.680398, -0.373741, -0.758561 6,H6,, 1.680398, -0.373741, 0.758561} basis={ set,orbital; default,def2-tzvpp set,jkfit; default,def2-tzvpp/jkfit set,mp2fit; default,def2-tzvpp/mp2fit} {grid,gridthr=1d-8} dfsapt,all=1,fcoul=1.0,fxc=1.0