***, Try to find intersection seam of singlet-triplet CH2 as function of angle

basis=vdz

geometry={
C
H 1 r
H 1 r 2 theta}

r=1.6
angles=[70,75,80,85,90]

do i=1,#angles

 theta=angles(i)

 {minimize,ediff,r
 method,bfgs,thresh=1e-5,proc=findit}

 ropt(i)=r
 eseam(i)=etriplet
 converge(i)=ediff

enddo

table,angles,ropt,eseam,converge
digit,0,3,5,6


proc findit

 {hf;wf,8,2,2}
 etriplet=energy

 {hf;wf,8,1,0}
 esinglet=energy

 ediff=(etriplet-esinglet)**2

endproc
---