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#1 2026-06-09 13:27:45
- ananta
- Member
- Registered: 2026-06-09
- Posts: 3
Calculation of parameters related to Circularly polarised phosphoresce
Hi,
i am currently working with a CPP system and my target is to find the transition dipole moments (TMDM+TEDM) and the angle between them for a T1 to S0 transition. For this I have started with the ground state geometry optimisation followed by excited state optimisation, i am able to optimise both of the S1 and the T1 , but i am facing issues in finding the transition moment vectors and their angle bteween them using ORCA, as it is not printing the vectors and by using the "Do higher moments " key word , i am getting the magnitudes of both the TDMs, but no vector data which is necessary for the angle. Though In gaussian 16 we can get these things easily, but i found out that we can't do it for an T1 to S0 transition.
Can you please tell me how to get these datas using Multiwfn or any other softwares.
Thank you
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#2 2026-06-09 22:42:59
Re: Calculation of parameters related to Circularly polarised phosphoresce
You can find what you need under "ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS", DX, DY, DZ are Cartesian components of transition electric dipole moments.
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#3 2026-06-10 03:42:48
- ananta
- Member
- Registered: 2026-06-09
- Posts: 3
Re: Calculation of parameters related to Circularly polarised phosphoresce
Thank you for the information, but I need the magnetic dipole moments also, can i get it from ORCA ? if yes please tell me how to get it.
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#4 2026-06-11 11:59:55
Re: Calculation of parameters related to Circularly polarised phosphoresce
Thank you for the information, but I need the magnetic dipole moments also, can i get it from ORCA ? if yes please tell me how to get it.
Example:
------------------------------------------------------------------------------------------
CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
------------------------------------------------------------------------------------------
Transition Energy Energy Wavelength R MX MY MZ
(eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au)
------------------------------------------------------------------------------------------
0-1A -> 1-1A 3.332995 26882.4 372.0 2.25885 0.02004 0.00002 -0.18886
...MX MY MZ are components of transition magnetic dipole moment.
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