Multiwfn forum

Aggy123456

Member

Registered: 2021-12-17

Posts: 3

Problems crashing when trying to plot NICS 2d and 1d plots

Dear Tian,
I have been making some 2D NICS plots (fantastic feature by the way!) and have had great success. On the latest attempt I have had some problems. I get persistent crashes when loading the gaussian.log file. I have checked that the plane described is the same as that in the Gaussian.log file by regenerating the .gjf file (which matches exactly the one that has ran) then loading the .log file and the same problem occurs. I then tried to do the 1D NICS plot (as I also have made some great figures with this tool too) and had the same problem. I generally use .molden.input files for the wavefunction which has been working fine up until now. I tried to convert to a .fch file instead (using function 2 in option 100)  and the problem persist. Any help/advice would be wonderful!
Thanks so much,
Aggy

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Problems crashing when trying to plot NICS 2d and 1d plots

Dear Aggy,

If the Gaussian input files were generated previously (i.e. not generated this time), and you have run them by Gaussian to obtain output files, there are two possible reasons of the crash:
(1) The Gaussian tasks were not finished successfully. Please manually check end of the output file to check this point.
(2) The input file you loaded into Multiwfn this time is different to that loaded previously, or the grid setting this time is different to the previous one, and thus Multiwfn is unable to load the expected number of Bq from the Gaussian output file.

If you really cannot find solution, please send your input file that loaded into Multiwfn, Gaussian output file (compressing it first), and all commands you inputted in Multiwfn to my E-mail, I will check (I am fully occupied recently, I can only reply E-mail at the end of this month).

Best,

Tian