***,example for merge print,orbitals,basis rh2=1.4 rhf=300. basis=vdz symmetry,x,y !use C2v symmetry geometry={F} text,F {rhf;wf,9,1,1;occ,3,1,1;orbital,2130.2} !rhf for f-atom text,H2 symmetry,x,y !use C2v symmetry geometry={ H1, H2,H1,rh2} {hf;orbital,2100.2} !scf for h2 {multi;occ,2;orbital,2101.2} !mcscf for h2 text,FH2 geometry={F; !linear geometry for F+H2 H1,F,rhf H2,H1,rh2,F,180} int {merge orbital,2130.2 !rhf orbitals for F-atom move,1.1,2.1,1.1 !move orbitals 1.1, 2.1 move,3.1,0.4,4.1; !move all remaining, starting at 4.1 orbital,2100.2 !hf orbitals for H2 move,1.1,0.4 !move these to free positions save,2131.2} !save merged orbitals {rhf;occ,4,1,1;start,2131.2 !rhf for F+H2 orbital,2132.2} {merge orbital,2130.2 !rhf orbitals for F-atom move,1.1,2.1,1.1 !move orbitals 1.1, 2.1 move,3.1,3.1,4.1; !move orbital 3.1 to 4.1 move,4.1,0.4,6.1 !move all remaining, starting at 6.1 orbital,2101.2 !mcscf orbitals for H2 move,1.1,0.4 !move these to free positions save,2141.2} !save merged orbitals {multi;occ,5,1,1;start,2141.2} !casscf for F+H2 using valence space