Multiwfn forum

Vilsenhet

Member

Registered: 2021-05-30

Posts: 1

Problem reading Orca output for plotting NMR spectrum

Hello all, first of all I just wanted to say I'm new to multiwfn and to quantum chemistry in general, so I definitely appreciate any help.

Any way, the output file loads successfully, I choose 11, then 7 for NMR, and the program immediately crashes every time. I get a very brief glimpse before the window closes, but all I can see is a bunch of "Unknown" values in rows and columns.

I assume this is because the program doesn't like the formatting of the file. When it didn't work I reran the calculations using exactly the example input given in section 3.13.5, thinking maybe it was the calculation method or basis set or something like that. Same problem. Is there some special output option I have to select or something?

Again, I appreciate any help.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Problem reading Orca output for plotting NMR spectrum

There is an example

! B3LYP/G 6-31G* NMR cpcm(chloroform) RIJK autoaux %maxcore 1000 %pal nprocs 8 end * xyz 0 1 C 1.16446000 -0.41919500 0.00000000 H 1.12577200 -1.05333500 0.87858500 H 2.10881300 0.11637600 0.00000000 H 1.12577200 -1.05333500 -0.87858500 C 0.00000000 0.55091000 0.00000000 H 0.04882500 1.19288900 -0.87772400 H 0.04882500 1.19288900 0.87772400 O -1.18896200 -0.19676600 0.00000000 H -1.93307200 0.38835400 0.00000000 *

This is corresponding output file of ORCA 4.2
ethanol_NMR.out

This output file can be normally used as input file of latest version of Multiwfn to plot NMR spectrum. Please compare this example with your calculation to try to identify the reason of crash. If you are still unable to use Multiwfn to plot your system normally, please attach ORCA input and output files, I will check.