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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
Dear Tian,
Sorry that makes perfect sense!
Thanks so much!
Aggy
Hey,
I've been looking at ETS-NOCV of two triplet fragments combining to make a double bond (eg triplet carbenes to ethane and some heavier analogues) which works great. However, when trying to combine the alpha and beta NOCV pairs to generate orbitals representing the σ and π interactions (similar to in the manual pg 813 of the 3.8 manual) muliwfn crashes consistently regardless of the system! The way I tried to do this was too input for example "1+20" when prompted what orbitals to view. I wondered if I was just doing something horribly wrong or if this is a bug others where seeing?
Thanks
Aggy
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