<![CDATA[Multiwfn forum / Electron Localization Function (ELF) and Relativistic Effects]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=735 Mon, 31 Oct 2022 23:47:35 +0000 FluxBB <![CDATA[Re: Electron Localization Function (ELF) and Relativistic Effects]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2807#p2807 Dear Josef,

Multiwfn fully supports wavefunction produced by all-electron (scalar) relativistic calculation.

Best regards,

Tian

]]> Mon, 31 Oct 2022 23:47:35 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2807#p2807 <![CDATA[Electron Localization Function (ELF) and Relativistic Effects]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2805#p2805 Dear Tian and MultiWFN users,

I'm studying the actinide systems and want to use ELF as one of the tools. Could you please confirm that MultiWFN can be used for the calculations of ELF when using wavefunctions generated with relativistic Hamiltonians (from ORCA, G16) or ECP (G16)?

E.g., when I compare the ELF cut plane calculated with ADF (using X2C Hamiltonian, TZV2P) the plots look similar to the ones from MultiWFN (using DKH2/ZORA and SARC basis on Thorium). Therefore, it appears to OK to MultiWFN here but still want to ask a sanity check.


Thank you.

Best wishes,
Josef

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