I have read this work published at JPCA and I came across with the following statement at pg 9246:

“To confirm this hypothesis” – that the – “reason behind this large energy difference is found to be the interaction between π electrons”…”a perturbation theory calculation at second order was performed to measure the delocalization energies…”

Can you might explain why the MP2, specifically, could help at this hypothesis?

Thanks in advance.

Dieric

This is one of those weird errors! The R-bond feature ‘draws’ the bonds between atoms in gaussview, so it makes sense that Avogadro is able to open it.

What if you open the log instead? if you need to do some post-processing then you can always load the fchk file upon the log file and get the electronic information from it (it might work!).

I hope this helps

]]>Have a nice day

]]>Thank you very much for your input! ]]>

I don’t see any problem or error. If these are the last few lines of your output then probably your calculation is being stopped by the system for reasons other to the calculation. Perhaps you are reaching the limit of memory in your computer. If these are not the last lines of the log file then send me more information and maybe I can help you a bit better.

Have a nice day

]]>I’m glad you’ve found the help you need in this little blog of mine.

algorithms certainly change from one version to another and sometimes that leads to unexpected differences that aren’t obvious at first glance. In this case I could suggest you to try using G03 if you still have it available or just try give G09 a little help by using QST3 instead, this implies you have to make a very good guess of what the TS looks like but if you already have the TS structures from G03 in similar molecules you can use them as templates for your new ones.

The structure in the link doesn’t look too complicated to me but maybe the proton transference is if the atoms are too far ahead. Is a bi-molecular mechanism possible?

I hope this helps.

Dears

I am doing QM/MM calculations and trying to optimize a Gaussian input file of about 35000 atoms. But output.log is not printing anything except coordinates even Gaussian calculations are running. Can anyone help me out?

Format of input file;

%chk=/home/SKD/work/gaussian/calculations/g17.chk

%mem=32GB

%nproc=16

#n oniom(hf/sto-3g) opt scf=xqc

Gaussian log file is not printing anything as calculations are running in the backgroung.. Available from: https://www.researchgate.net/post/Gaussian_log_file_is_not_printing_anything_as_calculations_are_running_in_the_backgroung [accessed May 3, 2017].

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