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#1 Re: Multiwfn and wavefunction analysis » WAVECAR output from VASP » 2022-03-25 19:40:06

I wonder if there has been any new developments in this area since the last post? I am performing Hishfeld atom refinement analysis for inorganic systems with Olex2 software, which uses Orca wavefunction optimization on molecular clusters to optimize non-spherical x-ray atomic form factors used in crystallographic calculations. There is a ton of first principles work on similar systems using VASP and I would love to use wavefunctions generated by VASP instead, but Olex2 currently accepts wavefunction input only in Orca .wfn format. Is there a way to covert VASP wavefunction files to Orca .wfn in Multiwfn?

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