Multiwfn forum

zmfhtm2045

Member

Registered: 2023-04-17

Posts: 5

Simulation of pre-resonance Raman spectrum

For the mistake about previous question, I editted the question.

Hi, Tian. First, thank you for sharing this great software.

I am now trying to simulate pre-resonance raman spectrum from the Orca.

I made input following 3.13.2 in manual using numfreq keyword. And I get a .out file from the calculation results.

But, when I open .out file through Multiwfn, there are no options for setting wavelength of incident beam.

Qustion. How to set the any incident light wavelength by myself to perform pre-resonance Raman simulations in Multiwfn?

Here, I copied my input file for the calculation of orca.
The Cartesian Coordinate of this file came from Opt Freq calculation. I want to set incident beam wavelength as 460 nm.

! numfreq PBE0 def2-TZVP def2/J RIJCOSX tightSCF CPCM(water)
%maxcore 6300
%PAL NPROCS 28 END

%elprop Polar 1 end

* xyz 0 1

Last edited by zmfhtm2045 (2024-10-15 22:51:30)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Simulation of pre-resonance Raman spectrum

Hello,

Pre-resonance raman is very different to common Raman spectrum (off-resonance Raman). Currently Multiwfn doesn't explicitly support simulating pre-resonance Raman spectrum based on ORCA output file.

Best,

Tian

zmfhtm2045

Member

Registered: 2023-04-17

Posts: 5

Re: Simulation of pre-resonance Raman spectrum

Dear Tian,

Many thanks for the reply. I will try with the Gaussian!