!strained_ethanol
memory,200,M
symmetry,nosym ! Embedding is not implemented with symmetry

{gthresh,orbital=1.0d-07}

! Geometry in bohr
geometry={
O1,,     -6.287074 ,  5.128142 ,  0.368844
H2,,     -4.331335 ,  5.076727 ,  0.829762
C3,,     -7.553333 ,  1.646329 ,  0.142339
C4,,     -5.608539 ,  2.964896 ,  0.000000
H5,,     -9.487950 ,  1.458382 , -0.789351
H6,,     -8.648844 ,  0.140577 ,  1.411194
H7,,     -7.564298 , -0.311707 , -0.867451
H8,,     -4.507431 ,  2.577084 , -1.650962
H9,,     -4.726024 ,  2.654073 ,  1.792503
}

basis={default,sto-3g}

{grid,name=NEESE,neese_index=4}

! Step 1: Perform a LDA calculation on the full system.
{rks,LDA;core,0}

! Step 2: Perform orbital localization.
!         Embedding gradients currently only supports Pipek-Mezey localized orbitals
!         such that the core and valence are localized together.
!         Therefore, core must be specified to be 0 so core and valence orbitals are
!         localized together.
{locali,pipek;core,0}

! Step 3: Define the procedure that will be used for the embedded calculation.
!         Here, we define a standard CCSD(T) gradient calculation (the {force} call
!         must be present).
!         HF_COR should be set to 0 when doing gradients so the projector correction
!         is not added.
!         The frozen-core approximation for correlated calculations can be turned on
!         by specifying the correct number of core orbitals in Subsystem A.
!         (1 core orbital for the Oxygen in this case)
proc hi_proc
   {HF,hf_cor=0;core,1}
   {CCSD(T);core,1;cphf,thrmin=1.d-7}
   {force}
endproc

! Step 4: Perform the embedding calculation. This requires:
!         Specification of the option grad to tell the embedding code gradients
!         are requested.
!         Specification of embedded atoms.
!         The procedure to run on the embedded subsystem A.
!         Any embedding options such as cpksthr which controls the level
!         of convergence of the CPKS solutions.
{embed,grad,highproc=hi_proc,atoms=[O1,H2],cpksthr=1.d-7}

! Step 5: The force command must specified after the embedding command so the
!         embedding gradient is calculated.
{force,gridgrad=1}