Molcas Forum

chemphys

Member

Registered: 2020-11-10

Posts: 27

SINGLE_ANISO, what to put as ANGM?

Hello,
This is my first time using SINGLE_ANISO function.  It requires an input for ANGM keyword in SEWARD.  I would like to project using Yb+3, F=7/2 ground state to get J projected states eventually for a certain transition.  Therefore, how do I find the ANGM number to use as input?  Is it crystal-field dependent, and if so, should I get it from my previous CASSCF/CASPT2/RASSI-SOC calculations?  Or is it well-known in literature for Yb+3?

I read this paper here:
https://chemistry-europe.onlinelibrary. … .201605102

But got confused.

Last edited by chemphys (2022-03-14 20:50:16)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: SINGLE_ANISO, what to put as ANGM?

ANGM in SEWARD (or GATEWAY) requires the origin for angular momentum. If you have a single metal center, the only thing that makes sense is probably the nuclear coordinates of the metal, if you have a polyinuclear complex/cluster, you'd have to test/decide/choose. By default ANGM is enabled with the origin in the center of mass, so you probably don't need to add it.

chemphys

Member

Registered: 2020-11-10

Posts: 27

Re: SINGLE_ANISO, what to put as ANGM?

Thank you!  Right now I have spin-orbit splitting states (8 states, -7/2 to 7/2 split into 16 states).  What is the proper MLTP input to project these into the | JM > basis?

    
MLTP
      1
      8

gives incorrect (includes first 8/16), and

    
MLTP
      1
      16

also only computes the first 8 states instead of full 16.

What is the correct input for this projection?