*** gthresh,energy=1.d-12 ! basis=vdz R=2.0 R0=R Theta=100 step=0.001 geometry={O H1,O,R; H2,O,R,H1,THETA} hf;accu,12 multi !state averaged casscf for various triplet states closed,2 wf,10,1,2 state,3 wf,10,2,2 state,2 wf,10,3,2 state,3 canonical,2140.2 rs2,mix=3,root=2,shift=0.2 !optimized second 3B2 state wf,10,3,2 !3B2 wavefunction symmetry state,3 !include 3 states optg,gradient=1.d-5 !geometry optimization using analytical gradients e_opt(1)=msenergy(2) !optimized ms-caspt2 energy r_opt(1)=r !optimized bond distance theta_opt(1)=theta !optimized bond angle method(1)='rs2,analytical' rs2,mix=3,shift=0.2 wf,10,3,2 !3B2 wavefunction symmetry state,3 !include 3 states optg,variable=msenergy(2),gradient=1.d-5,fourpoint !geometry optimization using numerical gradients e_opt(2)=msenergy(2) !optimized ms-caspt2 energy r_opt(2)=r !optimized bond distance theta_opt(2)=theta !optimized bond angle method(2)='rs2,numerical' table,method,r_opt,theta_opt,e_opt digits,,4,4,8