Molcas Forum

Hanros

Member

Registered: 2017-12-26

Posts: 17

RASSI: Complex eigenvectors in basis of non-soc eigenstates

I looking at the composition of the RASSI Spin orbit coupled states. Could you please explain the notation in the section: " Complex eigenvectors in basis of non-soc eigenstates"
Do the two coloumns represent the weights of each S and Ms value however what do the minus signs mean? How do I decide the dominant SFS states?

    Energy (au)      -0.00000004       -0.00000003       -0.00000003       23.48002934
  SFS  S     Ms           1                 2                 3                 4
   1  1.0  -1.0   ( 0.5771,-0.4086) ( 0.6655,-0.2389) ( 0.0000, 0.0000) ( 0.0000, 0.0000)
   1  1.0   0.0   ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 1.0000,-0.0000) ( 0.0000, 0.0000)
   1  1.0   1.0   ( 0.0416,-0.7059) (-0.2294, 0.6689) ( 0.0000, 0.0000) ( 0.0000, 0.0000)
  12  1.0   0.0   ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) (-0.2909,-0.1900)
  14  1.0  -1.0   ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.2309,-0.2509)
  14  1.0   1.0   ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.1369,-0.3123)
  15  1.0  -1.0   ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) (-0.4779,-0.2838)
  15  1.0   1.0   ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.4520, 0.3236)

Last edited by Hanros (2018-12-17 17:01:32)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: RASSI: Complex eigenvectors in basis of non-soc eigenstates

I guess they are not the weights, but the coefficients (weight = coefficient ^ 2). Since they are complex numbers, the two columns are the real and imaginary part of the coefficient. The dominant SFS should be the one with largest weight.