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deFe_9807

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I need some help to figure out the using of GAUSSIAN in order of calculate the dipole and quadrupole moment for the carbon monoxide molecule with different levels of theory (SCF and Post Hartree Fock methods). In particular, I have some problem in quadrupole momentum calculation.

I'm considering the traceless quadrupole moment tensor for my calculation and because CO is a linear molecule it is sufficient to use only the zz component. The value I carry out from the calculation are significantly different from the experimental (and so the value found by some authors who carried out the same calculation) but they show a deviation of circa 50% from the values in the paper I'm using as reference.

I thought that probably I wrote the input file wrong, but the dipole moment matches both the experimental and the computational results.

TheGAUSSIAN input file I wrote contains the keywords Density=current and Prop=Dipole.

I hope someone could help me.

Thank you!