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Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com

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#1 2018-08-22 10:26:23

Jay_m10
Member
Registered: 2018-08-22
Posts: 1

wfn file

How do you converter a pdb file or xsd file to wfn file?

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#2 2018-08-22 13:48:31

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 109
Website

Re: wfn file

You should use quantum chemistry codes such as Gaussian to perform single point energy task based on the structure in .pdb file, the .wfn file can be outputted if you use proper keywords (for example, use "out=wfn" in Gaussian input file. See beginning of Chapter 4 of Multiwfn manual for detail)

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