[molpro-user] Forcing SURF code to work with a diatomic

[Bradley Welch]

Dear all,

I was wondering if there was a way to force SURF&VPT2 to work with a
diatomic? I can get surf to generate something but VPT2 seems to fail. I'm
attaching my input.

I realize that since it's a diatomic getting an accurate ZPVE is relatively
easy, but I want to keep consistency in my protocol & it's standard to
compute the ZPVE of any species involved with VPT2.

***,title
memory,1000,m
basis=cc-pVTZ-f12
mass,iso
geomtyp=xyz
geometry={
2              ! Number of atoms
molecule
 H          0.3708505547        0.0000000000        0.0000000000
 H         -0.3708505547        0.0000000000        0.0000000000
}
gthresh,optgrad=1.d-5,optenerg=1.d-10,energy=1.d-10
WF,2,1,0
hf;MAXIT=200
{ccsd(t)-f12b,MAXIT=200}
optg
{freq,symm=auto;print,hessian}

label1
{hf
start,atden}
ccsd(t)-f12b,maxit=200

surf,start1D=label1,type=qff,sym=none,NDIM=1    !(3) generate a QFF
poly,vam=0,NDIM=1                               !(4) transform the PES to
polynomials
vpt2,print=2                                     !(5) do a VPT2 calculation

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