***, P_2: All-electron calculation with polarizable P(+5) cores; calculation of the potential curve print,basis,orbital; basis=vtz dist = [2000.,1.84,1.86,1.88,1.90,1.92,1.94,1.96] ang do ii=1,#dist geometry={P1;P2,P1,dist(ii)} if (ii.eq.1) then !calculation of free atoms at large distance !the resulting cores are kept frozen in subsequent calculations {rhf;closed,4,1,1,,4,1,1;wf,spin=6;save,2101.2} e_scf(1)=energy e_scf_cpp(1)=0 E_CCSDT_CPP(1)=0 else !symmetric orthogonalization of the cores for current distance int {merge,2102.2;orbital,2101.2;move;orth,3,1,1,,3,1,1;} !calculation without CPP {multi;occ,5,2,2,,4,1,1;frozen,3,1,1,,3,1,1,2102.2;start,2102.2;wf,30,1,0;canorb,2140.2;} e_scf(ii)=energy !calculating CPP integrals cpp,init,-1;P,1,0.1057,,,1.6132,5; !projecting CPP integrals onto valence space {cpp,ae,2102.2;core,3,1,1,,3,1,1;} !following calculations are done with CPP; core must be frozen {multi;occ,5,2,2,,4,1,1;frozen,3,1,1,,3,1,1,2102.2;start,2140.2;wf,30,1,0;canorb,2141.2;} e_scf_cpp(ii)=energy {ccsd(t);occ,5,2,2,,4,1,1;core,3,1,1,,3,1,1;orbital,2141.2;} e_ccsdt_cpp(ii)=energy endif table,dist,e_scf,e_scf_cpp,e_ccsdt_cpp enddo ---