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#1 2022-10-13 08:32:24
- 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
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#2 2022-10-13 10:43:22
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
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