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SCmwfnQ

Member

Registered: 2022-09-04

Posts: 3

electronic angular momentum LX, LY, LZ

How can the electronic angular moment LX, LY, LZ be calculated in Multiwfn?
Thanks very much,
Steve Coy

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,978

Website

Re: electronic angular momentum LX, LY, LZ

Hello,

Please search "Magnetic dipole moment density (MDMD)" in Multiwfn manual, you will find it is directly related to electronic angular moments. MDMD and its components correspond to user-defined functions in Multiwfn, and the corresponding code is "real*8 function magmomdens(x,y,z,idir)" in functions.f90. You can properly utilize/modify the code according to your practical requirement.

Best regards,

Tian Lu