Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages: 1
Thanks for your reply, Professor. But if we are to simulate fluorescence spectrum I thought the starting geometry should be an optimized excited state geometry, correct?
Dear Prof. Lu,
I would like to estimate the magnetic exchange coupling parameter "J", and I was confused about which geometry should be used for the calculations. Should I be using the structure that corresponds to the high-spin state or the low-spin state, or can I use whichever structure was the lowerst in energy of the two? I am using ORCA for the calculations.
Many thanks,
Jano.
Dear Prof. Lu,
In the ORCA tutorial
https://www.faccts.de/docs/orca/6.0/man … l/esd.html
in the part that talks about the simulation of fluorescence spectrum of benzene with vibronic effects (6.18.2. Fluorescence Rates and Spectrum), the optimized ground state geometry was used in the input file
*XYZFILE 0 1 BEN.xyz.
However, shouldn't we use the optimized "S1" excited-state geometry, that is,
*XYZFILE 0 1 BEN_S1.xyz?
Many thanks in advance.
Jano.
Pages: 1