• Multiwfn forum

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

    You are not logged in.

    #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?

    Board footer

    Powered by FluxBB

    久久精品国产99久久香蕉