Multiwfn forum

aescorcia

Member

Registered: 2025-02-06

Posts: 1

chelgp and resp charges with a tungsten compound

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: chelgp and resp charges with a tungsten compound

Dear A. Escorcia,

If W employs pseudopotential, you need to manually modify .molden file via text editor to let Multiwfn know its actual effective nuclear charge, see Section 2.5 of Multiwfn manual (the paragraph beginning with "One severe drawback of Molden format is that it does not explicitly record nuclear charges..."). Alternatively, use the Multiwfn (updated no older than 2024-Sep-10) in combination with ORCA 6, because the molden file generated by ORCA 6 contains [pseudo] field, which can directly provide information of effective nuclear charges to Multiwfn.

If you have already taken care of above information, the result directly given by Multiwfn should be correct. If you still have doubts, please provide more information.

Best,

Tian