Multiwfn forum

jano

Member

Registered: Yesterday

Posts: 3

Question about how to simulate the fluorescence spectrum in ORCA

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.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,111

Website

Re: Question about how to simulate the fluorescence spectrum in ORCA

Hello,

The developer knows more than me. At least, I found the simulated emission spectrum in this way is correct. Maybe it was designed in that way.

jano

Member

Registered: Yesterday

Posts: 3

Re: Question about how to simulate the fluorescence spectrum in ORCA

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?