Multiwfn forum

AlessioM

Member

Registered: 2022-10-11

Posts: 11

generation of .wfn files for fukui function calculation

Dear Multiwfn Users

Regarding to calculation of fukui function following phenol examples in 4.22 section:

is there any way to speed up production of N.wfn, N-1.wfn and N+1.wfn from formatted checkpoint file (.fhck)?

Do you know which features can accellerate this process? maybe use faster pc or with more cores, memory?

I appreciate a lot!

best regards

Alessio

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: generation of .wfn files for fukui function calculation

Dear Alessio,

The best way is, after generating N.gjf, N+1.gjf and N-1.gjf, run them on a server with high-end CPU, then download the three resulting .wfn files to your local machine and perform analysis using Multiwfn.

Best,

Tian