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Hi,
It's nice to hear about recent developments that Multiwfn can accept VASP files as input, like CHGCAR, WAVECAR, etc.
Thanks for your hard works!
My question is how I can do the bond order analysis through Multiwfn with VASP output files?
An error appears no matter what method of bond analysis (9) is used with the CHGCAR file as input. The error is:
"Error: The input file you used does not contain basis function information! Please check Section 2.5 of the manual for explanation"
As far as I know, CHGCAR file does not contain any wavefunction information. I guess this is why the error occurs but I don't know how to solve it. Is there a way to get the bond order from VASP output files using Multiwfn?
Thank you in advance.
Pages: 1