Dear all, I am interested to find the bond order (Mayer or Wiberg type) in a molecule inside a crystal structure. Is it possible to do using Quantum espresso? Any help is highly appreciated. Thanking you. Pratik -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140714/80395f53/attachment.html
- [Pw_forum] Finding bond order inside the crystal Saied Md Pratik
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