Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 259

How to find method/basis for an existing WFN file?

Dear Tian,
Please suppose a given "WFN" file is at hand. Is there any way to find which "method/basis set" is employed to generate such a file? Usually, this information is not included in a generated "WFN" file.

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,873

Website

Re: How to find method/basis for an existing WFN file?

Dear Saeed,

Unfortunately, it is not possible to directly derive the method and basis set used for generate the .wfn file.

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 259

Re: How to find method/basis for an existing WFN file?

Dear Tian,
Thank you very much.

Sincerely,
Saeed