Kalok Ho

Dear Dr. Struan, Sorry for the late reply. I would like to thank you again for your patience in helping me solve my confusion. I have checked your modified file and reproduced it. In addition, you mentioned that there may be an internal rotor in it. I have also carefully checked the Gaussian output file to make sure that it is a transformation of the configuration. In addition to the reaction pathways I uploaded, there were other calculations that had the same problem. After checking them, I realised...

Dear Struan, Thank you so much for your response!

Dear all, best wish for u! Recently, i had met a problem that “The total number of independent species is greater than the number of unique reactions - the system is under specified.This may be because two independent sets of reactions are being defined in one system.” it may because i have two barrierless reactions, but idont know how to deal with it though i had look for others paper( didnt mention about, sad) What is the best way to properly consider both pathways and get a branching ratio? Thanks...

another tries

another tries

Dear all, I have recently calculated the rate coefficients for Irreversible exchange reactions with transition state structures by mesmer.（excess+deficient--TS-->sink+sink） In the output file, Canonical (high pressure) rate coefficients are calculated normally, but Bartis-Widom Phenomenological Rate Coefficients and species/time profiles are shown as “nan”. I tried my best to see if anything is wrong, but I failed all the day. I couldn't find a good solution , so I came to ask a question. Sorry for...

Dear Struan, Thank you for your patient and detailed reply. After receiving the file, I pondered it and ran it again and got good results. After clearing up some confusion, I will modify my other files further. Looking forward to the release of the new version! Thanks again for your help! (^-^) Best regards, Kalok

Dear Struan, Thank you for your patient and detailed reply. After receiving the file, I pondered it and ran it again and got good results. After clearing up some confusion, I will modify my file further. Looking forward to the release of the new version! Thanks again for your help! (^-^) Best regards, Kalok