Stella Lee

Hi Struan, I am studying a radical barrierless association reaction in which I was able to obtain optimised energies of the starting materials, transition state and the intermediate. The transition state is 14 kcal/mol below the starting materials. I note that my question has some similarities to this thread (https://sourceforge.net/p/mesmer/discussion/627433/thread/2e1b7ced7c/), but I am unable to use the suggestions from that discussion because I was unable to isolate a stable pre-reactive complex....

Hi Struan, Thank you for your reply, and my apologies for the delayed response. I was still unable to generate the .xml file with OpenBabel 2.4.1, but could do so with a later version (OpenBabel 3.1.0). I still had the following error despite the output file being successfully generated. ============================== *** Open Babel Error in OpenAndSetFormat Cannot open ..mesmerTemplate.text 4 reactions converted I then tried to open the output file in Firefox, but had to modify the file slightly...

Hi Struan, Thank you for your reply, and my apologies for the delayed response. I was still unable to generate the .xml file with OpenBabel 2.4.1, but could do so with a later version (OpenBabel 3.1.0). I still had the following error despite the output file being successfully generated. ============================== *** Open Babel Error in OpenAndSetFormat Cannot open ..mesmerTemplate.text 4 reactions converted I then tried to open the output file in Firefox, but had to modify the file slightly...

Hi Struan, I encountered errors with openbabel while following the tutorial "Constructing a Datafile from Gaussian output", under the section "Coverting to a basic data file using OpenBabel". Running "obabel ..\mesmerTemplate.text .log acetylO2.ck -ocmlr -O acetylO2.xml -aL -e -xp -xx" on terminal produces the error "obabel: cannot write output format". I am currently using obabel version 2.4.1 and noted that the tutorial specifies any obabel version later than 2.3.1 should be possible. Obabel's...