R = 0.96488518 ANG THETA= 101.90140469 geometry={H1 O,H1,R; H2,O,R,H1,THETA} {hf;wf,10,1} field=0.05 !define field strength {matrop load,h0,h0 !load one-electron hamiltonian load,xx,oper,xx !load second moments load,yy,oper,yy load,zz,oper,zz add,h01,h0,field,zz,-0.5*field,xx,-0.5*field,yy !add second moments to h0 and store in h01 save,h01,1210.1,h0} !save h0 hf !do scf with modified h0 {matrop load,h0,h0 !load h0 load,qmzz,oper,qmzz !load quadrupole moment qmzz add,h01,h0,field,qmzz !add quadrupole moment to h0 (same result as above with second moments) save,h01,1210.1,h0} !save h0 hf !do scf with modified h0 quad,,,field !add quadrupole field to h0 hf !do scf with modified h0 (same result as above with matrop) field,zz,field,xx,-0.5*field,yy,-0.5*field ! (add general field; same result as above) hf !do scf with modified h0 (same result as above with matrop) field,zz,field !same as before with separate field commands field+,xx,-0.5*field field+,yy,-0.5*field hf !do scf with modified h0 (same result as above with matrop)