Multiwfn forum

shyama

Member

Registered: 2023-02-22

Posts: 3

Calculation of NPA charges

Hello,

I am new user of Multiwfn software. I would like to calculate NPA charges for my chemical systems with different spin multiplicities. I am using orca for my calculations. What I have to do to get the NPA charges from orca files using Multiwfn software. As I am a very new user to Multiwfn software, could you please tell me the procedure in a detailed way.

Regards,
Shyama

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,762

Website

Re: Calculation of NPA charges

Dear Shyama,

NPA charge has not been implemented in Multiwfn yet. But I intend to realize NPA in this year (if I can find adequate time)

Best,

Tian

shyama

Member

Registered: 2023-02-22

Posts: 3

Re: Calculation of NPA charges

Thank you very much for your quick reply Professor. I would like to ask you one more thing that whether Hirshfeld atomic charge could be used instead of NPA charges for comparison ??

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,762

Website

Re: Calculation of NPA charges

Thank you very much for your quick reply Professor. I would like to ask you one more thing that whether Hirshfeld atomic charge could be used instead of NPA charges for comparison ??

This depends on your specific problem. Different atomic charges have different advantages and disadvantages. For example, for molecular dynamics simulation, both of them should not be used as they poorly represent molecular electrostatic potential. While for predicting preferential nucleophilic reaction site and calculating condensed Fukui function, Hirshfeld charge works better.

shyama

Member

Registered: 2023-02-22

Posts: 3

Re: Calculation of NPA charges

Thank you very much that you replied inspite of your busy schedule...

Regards,
Shyama