Molcas Forum

jacarga

Member

Registered: 2024-02-06

Posts: 6

Printing of weights of the SF states for each SO state

Hi everyone!

I wanted to ask if it is possible to obtain in OpenMolcas a table that appeared in the RASSI section after performing an SO calculation in older versions of the MOLCAS program. This table showed the weigths of the five most important SF states for each SO state obtained in the RASSI module, as you can see below from an old calculation using MOLCAS 7:

 Weights of the five most important spin-orbit-free states for each spin-orbit s
 tate.

 SO State  Total energy (au)           Spin-free states, spin, and weights
 -------------------------------------------------------------------------------
 ------------------------
   1      -230.830439      1 0.5  0.9942  18 0.5  0.0010  10 0.5  0.0010   9 0.5  0.0010  17 0.5  0.0010
   2      -230.830439      1 0.5  0.9942  18 0.5  0.0010  10 0.5  0.0010   9 0.5  0.0010  17 0.5  0.0010
   3      -230.767783      9 0.5  0.4990  17 0.5  0.4990  33 1.5  0.0004  58 1.5  0.0004  29 0.5  0.0002
   4      -230.767783      9 0.5  0.4990  17 0.5  0.4990  33 1.5  0.0004  58 1.5  0.0004  29 0.5  0.0002

I wonder if this can also be obtained nowadays. Nevertheless, I imagine that these weigths can be obtained from the complex eigenvectors in basis of non-so eigenstates that are printed in current versions:

  Complex eigenvectors in basis of non-so eigenstates:
 -----------------------------------------------------

     (A selection of the largest components)

     Energy (au)    -230.83037276     -230.83037276     -230.76788667     -230.76788667
  SFS  S     Ms           1                 2                 3                 4
   1  0.5  -0.5   ( 0.9972, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000)
   1  0.5   0.5   ( 0.0000, 0.0000) ( 0.9972, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000)
   9  0.5  -0.5   ( 0.0000, 0.0000) ( 0.0322, 0.0000) ( 0.0000, 0.0000) (-0.7064, 0.0000)
   9  0.5   0.5   (-0.0322, 0.0000) ( 0.0000, 0.0000) ( 0.7064, 0.0000) ( 0.0000, 0.0000)
  17  0.5  -0.5   ( 0.0000, 0.0000) ( 0.0000,-0.0322) ( 0.0000, 0.0000) ( 0.0000,-0.7064)
  17  0.5   0.5   ( 0.0000,-0.0322) ( 0.0000, 0.0000) ( 0.0000,-0.7064) ( 0.0000, 0.0000)

However, I am unsure on how this data can be converted, if possible, to the weights shown above. Also, because these eigenvectors come from a MOLCAS 8 calculation and only the SF states 1,9, and 17 appear, it seems to not be strictly comparable to the table above. Still, because of how similar is the information of these two pieces of data, I thought that it should be possible to obtain the weigths from these eigenvectors.

Thank you beforehand and best regards,

Javier

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Printing of weights of the SF states for each SO state

Are you modifying the print level (MOLCAS_PRINT)? I get the table by default (e.g. with test 325):

 Weights of the five most important spin-orbit-free states for each spin-orbit state.

 SO State  Total energy (au)           Spin-free states, spin, and weights
 -------------------------------------------------------------------------------------------------------
    1        -0.000889       1 1.0  0.6777    2 1.0  0.1782    4 1.0  0.0763    3 1.0  0.0649    5 1.0  0.0012
    2        -0.000758       1 1.0  0.7896    3 1.0  0.1144    4 1.0  0.0476    5 1.0  0.0261    2 1.0  0.0199
    3        -0.000489       1 1.0  0.8401    2 1.0  0.1071    5 1.0  0.0192    3 1.0  0.0155    4 1.0  0.0098

jacarga

Member

Registered: 2024-02-06

Posts: 6

Re: Printing of weights of the SF states for each SO state

That was it! I was using MOLCAS_PRINT=3, which was the same print level used in the MOLCAS 7 calculation above. Because of that, I did not think about changing it... Thank you very much!