Molcas Forum

laumot

Member

Registered: 2019-07-26

Posts: 17

[SOLVED] RASSI-SOC calculation - Print the whole SO-Hamiltonian Matrix

Hi Molcas Community,

I am interested in calculating the spin orbit coupling between the low laying T and S excited states, but I cannot figure out how to lower the print threshold of the Complex SO-Hamiltonian matrix in the spin-orbit section of the RASSI module.

In the example below I would like to lower the threshold to around 100 cm-1 and I do not want to calculate less states to compromise the quality of the energy of SO-states. Is there a keyword I could use? I cannot find anything in the manual.

Complex SO-Hamiltonian matrix elements over
 spin components of spin-free eigenstates (SFS):
 (In cm-1. Print threshold:   1200.000 cm-1)
 ----------------------------------------------------------------------

  I1  S1  MS1    I2  S2  MS2    Real part    Imag part      Absolute
    28  1.0 -1.0    1  0.0  0.0     -1386.647        -0.122      1386.647
    30  1.0  1.0    1  0.0  0.0     -1386.647         0.122      1386.647
    31  1.0 -1.0   29  1.0  0.0         1.142      1243.214      1243.215
    32  1.0  0.0    1  0.0  0.0        -0.000      1960.581      1960.581
    32  1.0  0.0   28  1.0 -1.0        -1.142      1243.214      1243.215
    32  1.0  0.0   30  1.0  1.0         1.142      1243.214      1243.215
    33  1.0  1.0   29  1.0  0.0        -1.142      1243.214      1243.215
    37  1.0 -1.0    7  0.0  0.0         1.953      1446.536      1446.538
    39  1.0  1.0    7  0.0  0.0         1.953     -1446.536      1446.538
    40  1.0 -1.0    8  0.0  0.0        -0.713     -1466.675      1466.675
    42  1.0  1.0    8  0.0  0.0        -0.713      1466.675      1466.675
    43  1.0 -1.0   35  1.0  0.0        -0.812     -1526.113      1526.113
    44  1.0  0.0   34  1.0 -1.0         0.812     -1526.113      1526.113
    44  1.0  0.0   36  1.0  1.0        -0.812     -1526.113      1526.113
    45  1.0  1.0   35  1.0  0.0         0.812     -1526.113      1526.113
    52  1.0 -1.0   50  1.0  0.0        -0.691      1265.752      1265.752
    53  1.0  0.0   49  1.0 -1.0         0.691      1265.752      1265.752
    53  1.0  0.0   51  1.0  1.0        -0.691      1265.752      1265.752
    54  1.0  1.0   50  1.0  0.0         0.691      1265.752      1265.752
 ----------------------------------------------------------------------

Thank you!
Laura C. Motta

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] RASSI-SOC calculation - Print the whole SO-Hamiltonian Matrix

Isn't the SOCOupling keyword what you are looking for?

laumot

Member

Registered: 2019-07-26

Posts: 17

Re: [SOLVED] RASSI-SOC calculation - Print the whole SO-Hamiltonian Matrix

Yes! It worked perfectly! I do not know how I missed that keyword in the manual!

Thank you!
Laura