Molcas Forum

Sihan Zhang

Member

Registered: 2025-05-15

Posts: 6

RASSI Dipole Transition Intensity

I am now calculating the CeO8 cluster in EBM. After the the RASSCF calculation, I asked the RASSI>TRDI to give me the transition intensity, but they were not printed out and the programs said "No problematic oscillator strengths above the tolerance have been found". Could you please help me to check the problem. And also one additional questions, is there any way to print quadrupole transition intensities by one key work instead of asking for the transition eigenvalue matrixes.

The RAS1 is 2p, RAS2 is ligand orbitals, RAS3 is 5d

&RASSCF
  Spin = 1
  HEXS = 1; 1
  Symmetry = 2
  NActEl    * Nel, h RAS1, n RAS3
    14 1 1
  LUMORB    * Read Orb from INPORB
  TypeIndex    * Read OrbType from INPORB
  CIRoot = 48 48 1    * NRoots NDacidsons
  Iter
    200 100
  OrbListing    * List all Orbs
    All
  OrbAppear    * OrbList Print Level
    Compact
  SupSym
    0
    1; 1 1
    1; 1 1
    1; 1 6
    1; 1 1  
    1; 1 6
    1; 1 6
    1; 2 5 6 
End of Input

>> COPY $Project.JobIph $CurrDir/$Project.EXC.JobIph

>> COPY $CurrDir/$Project.GS.JobIph JOB001
>> COPY $CurrDir/$Project.EXC.JobIph JOB002

&RASSI
  SpinOrbit    * SOC Calc
  Nr of JobIphs    * Input States
    2 All
  SubSets = 2
  TRDI
End of Input

Last edited by Sihan Zhang (2025-05-16 11:46:47)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,124

Re: RASSI Dipole Transition Intensity

According to the documentation:

TRDI

    Prints out the components and the module of the transition dipole vector. Only vectors with sizes large than 1.0D-4 a.u. are printed. See also the TDMN keyword.

You probably want to use the keywords TDMN and/or DIPR.

For the quadrupole transitions, try QIAL and QIPR

Sihan Zhang

Member

Registered: 2025-05-15

Posts: 6

Re: RASSI Dipole Transition Intensity

I tried all of them, even reduce the TDMN to 1.0D-10, still not working. I initially thought it is an input file or version problem, so i just tried the same calculation for CeF6, and got some intensities.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,124

Re: RASSI Dipole Transition Intensity

Maybe they're zero? Try with zero (or negative) thresholds.

Sihan Zhang

Member

Registered: 2025-05-15

Posts: 6

Re: RASSI Dipole Transition Intensity

Actually, they are not zero. I later asked for the input file from one paper author. I noticed that it was because of the keywork Symmetry in RASSCF. I need to give a corresponding symmetry of the transition. Then I can get the intensity. I know how to solve it, but still curious about what happened behind.