Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages: 1
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.
Dear wsoulie,
I learned from the above email that you are calculating g_lum. I think i can get some help from you. I am trying the 18 then 5 option. I am providing the td-dft output file (done for the triplet 1 state ), now after entering 5 , it is asking for the Multiplicity 1 or 3 , which one should i choose and how should i proceed and how will I get the data about my t1 to s0 transition dipole moments.
Thank you
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
Pages: 1