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Dear all,
I am trying to obtain CHELPG and RESP charges using an ORCA output. During the reading of ORCA output, Multiwfn gives a message indicating that the nuclear charge of the tungsten atom has been set to 14, which is incorrect, as the nuclear charge for W is 74.
Will this affect the calculation of the charges? (the values I am getting do not make sense with respect to values reported previously in the literature)
Any advice?
All the best,
A. Escorcia
Pages: 1