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mtfz

Member

Registered: 2023-06-28

Posts: 3

Spin matrix elements over SO-states

Dear all,
I wanted to ask if there is an easy way to obtain matrix elements of spin (operators) over Spin-Orbit States from AMFI-RASSI calculation either in the output file or hdf5 without having to compute them manually invoking WE-theorem and expanding Spin-Free basis. I am aware of the MESO keyword for printing integrals over SO-states (for example angular momenta previously calculated by Seward with 'AngMom' 1-3 as in the example below) but I cannot find an alias for spin integrals. Also, in the hdf5 file (.rassi.h5) angular momenta are stored correctly but data sets named SOS_SPIN_IMAG and SOS_SPIN_REAL are empty (all zero). Should I include something specific in the input to enable printing/saving them in the output or the hdf5 file?

I would be very grateful for any help.

Input snippet of correct Angular Momenta calculation:

&RASSI
MESO
Properties
3
'AngMom ' 1
'AngMom ' 2
'AngMom ' 3
NR  OF  JOBIPHS
3 21 40 58
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58
SpinOrbit
End of Input

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: Spin matrix elements over SO-states

There is an undocumented keyword PRPR that apparently generates (in the WorkDir) files named spin-1.txt, spin-2.txt, spin-3.txt.

mtfz

Member

Registered: 2023-06-28

Posts: 3

Re: Spin matrix elements over SO-states

My sincerest thanks! It worked for me perfectly

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: Spin matrix elements over SO-states

Since https://gitlab.com/Molcas/OpenMolcas/-/ … quests/640, you should get it in the HDF5 file too.