!water dimer
memory,150,m

{gthresh,orbital=1e-8,coeff=1e-7}

geometry={
O1,,          2.872302451  , -0.739837226  ,  2.587473481
H11,,         1.114872273  , -1.362093804  ,  2.841067168
H12,,         3.830013761  , -1.316171569  ,  4.018958028
O2,,          1.378439935  ,  3.695314083  , -0.113721828
H21,,         2.070708975  ,  2.651580550  ,  1.227452707
H22,,         2.064068477  ,  2.891071211  , -1.605148488
} !Geometry is in Bohr

Basis,avtz

! Step 1: Perform an LDA calculation on the full system
{df-ks}

! Step 2: Perform orbital localization.
{ibba;save,3100.2}

! Step 3: Define the procedure that will be used for the embedded calculation.
!         Here, we define a standard CCSD(T) calculation.
proc embedded_ccsdt
    ! Step 3a: Perform a HF-in-LDA calculation
    {df-hf;noenest}

    ! Step 3b: Perform a CCSD(T)-in-LDA calculation
    {df-ccsd(t)}
endproc

! Step 4: Run the embedding calculation
! using truncation with the density threshold method.
{df-embed,N_orbitals=5,truncate=0.0001,atoms=[O1,H11,H12],highproc=embedded_ccsdt;orbital,3100.2,local}