***,NO merge geometry={n;o,n,r} r=2.1 {rhf;occ,5,2,1 !rhf for NO wf,15,2,1 !2Pi state orbital,2100.2} !save orbitals to record 2100 on file 2 dummy,o !oxygen is dummy {rhf;occ,3,1,1; !rhf nitrogen wf,7,4,3; !4S state orbital,2110.2} !save orbitals to record 2110 on file 2 dummy,n !nitrogen is dummy {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 dummy ! remove dummies {MERGE !call merge program ORBITAL,2110.2 ! read orbitals of N atom MOVE,1.1,1.1 ! move input vector 1.1 to output vector 1.1 MOVE,2.1,3.1,3.1 ! move input vectors 2.1,3.1 to output vectors ! 3.1 and 4.1 MOVE,1.2,1.2 ! move input vector 1.2 to output vector 1.2 MOVE,1.3,1.3 ! move input vector 1.3 to output vector 1.3 ORBITAL,2120.2 ! read orbitals of O atom MOVE,1.1,3.1 ! move input vectors 1.1 to 3.1 to output vectors ! 2.1, 5.1, 6.1 MOVE,1.2,1.2 ! move input vector 1.2 to output vector 2.2 MOVE,1.3,1.3 ! move input vector 1.3 to output vector 2.3 ROT,3.1,5.1,45; ! rotate 2s orbitals to make bonding and antibonding ! linear combinations ROT,4.1,6.1,-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 PROJ,2100.2 ! Project valence orbitals out of scf orbitals of the ! molecule and add virtual orbital set. SAVE,2150.2 ! save merged orbitals to record 2150 on file 2 } {multi;occ,6,2,2 ! perform full valence casscf for NO wf,15,2,1 ! 2Pi state wf,15,3,1 ! 2Pi state start,2150.2} ! start with merged orbitals