Multiwfn forum

NancyAMills

Member

Registered: 2022-09-20

Posts: 1

IR spectrum: Error: Unable to load data successfully from this line:

Dear Developers,

I am using Multiwfn to plot simulated IR spectra calculated with Gaussian, and got the following error in both versions of 3.7 and 3.8 dev:

Error: Unable to load data successfully from this line:

11 Select type of the spectrum to plot 1:IR 2:Raman (or pre-resonance Raman) 3:UV-Vis 4:ECD 5:VCD 6:ROA 7:NMR -3: Directional UV-Vis 1 Recognized as a Gaussian output file Error: Unable to load data successfully from this line: IR Inten -- 5069.4715 233.7645 150.5274 Press ENTER button to exit

It is totally fine for all other smaller sizes of molecules. The error happened for the system with 450 atoms.

Could you please give me some suggestions?

Kind regards,

Nancy

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: IR spectrum: Error: Unable to load data successfully from this line:

Dear Nancy,

Multiwfn 3.7 is already quite old. Please try latest version of Multiwfn, if it still doesn't work, please send the file to my E-mail, I will check.

Best,

Tian