Multiwfn forum

jimkress

Member

Registered: 2018-03-19

Posts: 14

NPA anaysis in Multiwfn

Dear Prof. Tian Lu,

I hope you're doing well.

In the past, you have mentioned that NPA will be supported in Multiwfn.

Is that support available yet?  Current software for NPA analysis (e.g. NBO7) takes a horrifically long time for the, admittedly, large systems I am studying.

I'd be more than happy to try out any development NPA function in Multiwfn and return the results to you if that would help.

Thank you.

James Kress
The KressWorks Foundation

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,052

Website

Re: NPA anaysis in Multiwfn

Dear James Kress,

Unfortunately, NPA analysis has not been implemented yet, I'm really too busy in recent years. But I *definitively* will make it supported in Multiwfn in the future.

Best regards,

Tian