Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com
You are not logged in.
Pages: 1
Thank you very much for the suggestion. That was the idea I look for
Many thanks,
Abolfazl
Dear Tian,
Thank you very much for the quick response.
Yes, I`m a Dmol3 user and unfortunately it limited me connecting with other software like Multiwfn. I thought maybe there is a tricky way to convert Dmol3 output into files that can be readable for Multiwfn. There are some output text files like *.grad, *.basis, etc. in Dmol3 that maybe useful for the data communication! I`m not sure
What do you think?
Regards,
Abolfazl
Hello all,
Is there any connection between DFT output files calculated by Materials Studio modules (DMOL, CASTEP, etc,) and Multiwfn? I checked the extensions, I could not find any matching!
Can anyone suggest a method to convert Materials Studio outputs to Multiwfn input file?
Many thanks,
Regards,
Abolfazl
Pages: 1