I run simulations for IRC after picking a TS-geometry. In my input file Iam using the following keywords (irc=(calcfc,maxpoints=150,stepsize=10,maxcyc=1000) b3lyp nosymm def2qzvp). But after 50 or 60 steps its shows error "Maximum number of corrector steps exceded". How to handle this error? what is role of number of steps and maxcycle in these calculations?

Additionally, what are advantages of enabling recalculate force constant option in gaussian? has default value of 3.

Similar questions and discussions