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#1 Multiwfn and wavefunction analysis » Problem reading Orca output for plotting NMR spectrum » 2021-05-30 08:01:56

Vilsenhet
Replies: 1

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.

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