!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,def2-svp } {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 type-in-type correction. ! This procedure needs to call the same DFT method used in Step 1. ! Except now the {force} call must be present so the type-in-type ! contributions to the embedding gradient can be added. proc low_proc {rks,LDA;core,0} {force,gridgrad=1} endproc ! Step 4: 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 5: Perform the embedding calculation. This requires: ! 1) Specification of the option grad to tell the embedding code gradients ! are requested. ! 2) Specification of embedded atoms. ! 3) The procedure to run on the embedded subsystem A. {embed,grad,highproc=hi_proc,atoms=[O1,H2],lowproc=low_proc,truncate=1e-4,ao_per_atom} ! Step 6: The force command must specified after the embedding command so the ! embedding gradient is calculated. {force,gridgrad=1}