[molpro-user] Transition State Optimization

[Fredrick Mutunga]

Hello Molpro user,

I just started using molpro so what I am about to ask may be obvious to you.

Am having trouble in obtaining the transition state for the reaction H +
HCN -> cisHCNH. Here is  my input which results to a convergence fail.

I would highly appreciate your suggestions/pointers

Thanks

Fred.

 *** HCN_H_TS

basis, vtz

   r2 =         1.45713 ang
   r3 =         1.56841 ang
   a3 =       127.02039 degree
   r4 =         1.20722 ang
   a4 =       132.54616 degree
   d4 =       353.91144 degree
symmetry,nosym
geometry={
C
N, 1, r2
H, 2, r3, 1, a3
H, 1, r4, 2, a4, 3, d4
}

rhf
uccsd(t)

optg, root=2, hessproc=runrmp2

frequencies

runrmp2={rhf;rmp2}
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