Multiwfn forum

joseftomecek

Member

Registered: 2022-10-31

Posts: 1

Electron Localization Function (ELF) and Relativistic Effects

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

Last edited by joseftomecek (2022-10-31 21:49:54)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Electron Localization Function (ELF) and Relativistic Effects

Dear Josef,

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

Best regards,

Tian