*CASSCF minimum energy optimization of the water molecule with geometrical restrictions *File: CASSCF.minimum_optimization_restricted.H2O &GATEWAY Title= H2O minimum optimization coord 3 coordinates for water molecule NOT in equilibrium O 0.000000 0.000000 0.000000 H 0.758602 0.000000 0.504284 H 0.758602 0.000000 -0.504284 basis=ANO-S-MB group=C1 Constraint a = Angle H2 O1 H3 Value a = 90. degree End of Constraints >>> Do while &SEWARD &RASSCF; nActEl=8 0 0; Inactive=1; Ras2=6 &SLAPAF >>> EndDo