***,H2O finite field calculations r=1.85,theta=104 !set geometry parameters geometry={O; !z-matrix input H1,O,r; H2,O,r,H1,theta} basis=avtz !define default basis field=[0,0.005,-0.005] !define finite field strengths $method=[hf,mp4,ccsd(t),casscf,mrci] k=0 do i=1,#field !loop over fields dip,,,field(i) !add finite field to H do m=1,#method !loop over methods k=k+1 $method(m) !calculate energy e(k)=energy !save energy enddo enddo k=0 n=#method do m=1,#method k=k+1 energ(m)=e(k) dipmz(m)=(e(k+n)-e(k+2*n))/(field(2)-field(3)) !dipole moment as first energy derivative dpolz(m)=(e(k+n)+e(k+2*n)-2*e(k))/((field(2)-field(1))*(field(3)-field(1))) !polarizability as second der. enddo table,method,energ,dipmz,dpolz title,results for H2O, r=$R, theta=$theta, basis=$basis ---