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56.1.1 Example

The following example shows an input for water, for which a semi-quartic force field will be generated at the MP2/cc-pVDZ level.

memory,20,m
basis=vdz
orient,mass
geometry={
   3
Water
O          0.0675762564        0.0000000000       -1.3259214590
H         -0.4362118830       -0.7612267436       -1.7014971211
H         -0.4362118830        0.7612267436       -1.7014971211
}

mass,iso

hf
mp2
optg                                     !(1) optimizes the geometry
frequencies,symm=auto                    !(2) compute harmonic frequencies

label1
{hf
start,atden}
mp2

surf,start1D=label1,type=qff,sym=auto    !(3) generate a QFF
poly,vam=0                               !(4) transform the PES to polynomials
vpt2                                     !(5) do a VPT2 calculation


molpro@molpro.net 2017-12-14