Top Page > Browsing
How can I get the orbital information?
Date: 2024/10/18 16:01
Name: LZX

Hi team,
I am performing scf for MoS2, but I am not understood the orbital information in "Definition.of.Atomic.Species". I use Mo7.0-s3p2d2 for Mo atom, and S7.0-s2p2d1 for S atom. So which principle quantum number do these "s", "p" and "d" orbitals belong to?
Regards,
LZX
メンテ
Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie