Molcas Forum

chucksty

Member

From: Cambridge, UK

Registered: 2019-07-13

Posts: 26

Website

Turning on Special properties in Molcas

Hi Team,
Please I am trying to turn on the special Property section calculation in under RASSI to be able to compute Electric-quadrupole, Electric-octupole and magnetic-quadrupole, but can't seem to do that. I was thinking these are automatically computed but I get the out below as

Electric-quadrupole - electric-quadrupole not included
 Electric-dipole - electric-octupole not included
 Electric-dipole - magnetic-quadrupole not included

How do I turn this on while running single_aniso program?

Regards

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: Turning on Special properties in Molcas

I think you need:
OMQI in Gateway (make sure you use the same center for all electric and magnetic multipoles!)
Multipoles = 3 or higher in Seward