!Methoxy Radical memory,100,M zsymel=nosym ! Embedding is not implemented with symmetry {gthresh,grid=1e-12,orbital=1e-8,coeff=1e-7} Geometry={ O1,, 2.328578323 , -0.516253350 , -0.241152468 H1,, -3.930899693 , 0.818199944 , 0.136592671 C1,, -2.292181882 , -0.433746123 , -0.018359872 H2,, -2.391620554 , -1.802771746 , 1.530291417 C2,, 0.160581025 , 1.056429748 , 0.096479104 H3,, 0.284618712 , 2.116540479 , 1.878957579 H4,, 0.248705545 , 2.426749515 , -1.444737877 H5,, -2.407046505 , -1.464278195 , -1.802909809 }! Geometry is in Bohr basis,def2-svp ! Step 1: Perform a DFT calculation on the full system. {ks,lda;wf,25,1,1} ! Step 2: Perform orbital localization. {ibba} ! 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: Call HF. In this procedure, only subsystem A will be calculated. ! This corresponds to a HF-in-LDA calculation. {hf} ! Step 3b: Call CCSD(T). This will perform a RCCSD(T)-in-LDA calculation {rccsd(t)} endproc ! Step 4: Perform the embedded calculation. {embed,atoms=[O1],highproc=embedded_ccsdt}