***,NO merge r=2.1 symmetry,x,y geometry={n} !N-atom, c2v symmetry {rhf;occ,3,1,1; !rhf nitrogen wf,7,4,3; !4S state orbital,2110.2} !save orbitals to record 2110 on file 2 symmetry,x,y geometry={o} {rhf;occ,3,1,1; !rhf for oxygen wf,8,4,2 !3P state orbital,2120.2} !save orbitals to record 2120 on file 2 geometry={n;o,n,r} ! NO molecule, c2v symmetry int {MERGE ORBITAL,2110.2 ! read orbitals of N atom MOVE,1.1,1.1 ! move 1s orbital to output vector 1.1 MOVE,2.1,2.1,3.1 ! move 2s orbital to output vector 3.1 MOVE,3.1,3.1,5.1 ! move 2pz orbital to output vector 5.1 MOVE,1.2,1.2 ! move 2px orbital to output vector 1.2 MOVE,1.3,1.3 ! move 2py orbital to output vector 1.3 MOVE,4.1,,7.1 ! move virtual orbitals of symmetry 1 MOVE,2.2,,3.2 ! move virtual orbitals of symmetry 2 MOVE,2.3,,3.3 ! move virtual orbitals of symmetry 2 MOVE,1.4 ! move virtual orbitals of symmetry 2 ORBITAL,2120.2 ! read orbitals of O atom MOVE,1.1,0.4 ! move all oxygen orbitals into place ROT,3.1,4.1,45; ! rotate 2s orbitals to make bonding and antibonding ! linear combinations ROT,5.1,6.1,-45; ! rotate 2pz orbitals to make bonding and antibonding ! linear combinations PRINT,1 ! set print option ORTH,6,2,2 ! symmetrically orthonormalize the valence orbitals ! the resulting orbitals are printed save,2150.2} ! save merged orbitals to record 2150.2 {multi;occ,6,2,2 ! perform full valence casscf for NO wf,15,2,1 ! 2Pix state wf,15,3,1 ! 2Piy state start,2150.2} ! start with merged orbitals