Rotational g factor and magnetizability

[Matthias Diez]

Dear MOLPRO Users and Experts

In order to make a consistency check, when calculating rotational g tensors in Molpro, I tried to reconstruct the rotational g tensor from Molpro by using the paramagnetic magnetiziability and the calculate the nuclear part by hand (via python).

I did this for three different molecules and we could not reproduce the rotational g tensor from the paramagnetic magnetizability + nuclear part.

The formulas used are given in

https://doi.org/10.1063/1.4884959 in section D.

I'd like to add that the value of the rotational g tensor is very likely correct as it reproduces experimental values.

I wonder why this might be the case, we already checked for unit inconsistencies which we could already rule out. Is the value of the paramagnetic magnetizability in the output file not he one which is used internally to calculate the rotational g tensor.

Thank you for any help in advance

Matthias