It failed saying “Pt 1 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! L123 - PreDWI Error! Error termination via Lnk1e in C:\G09W\l123.exe at Thu Jan 01 01:21:19 2004. .. I am using this route# blyp/6-21g scrf=(solvent=water,read,pcm) nosymm irc=(calcfc tight Ma xpoint=30 ) int=(grid=ultrafine acc2e=12) scf=(novaracc noincfock xqc ) test. How shall I overcome this problem?
Dear Jalal, Please use this input [irc=(forward calcfc tight maxpoint=50 stepsize=10) use=l115. This works in my case. Such situation arises when the potential energy surface near transition state is very very flat.
Hi,
Was there any progress with this issue?
I am having the same problem. When I switch to use=l115, I end up with "Stepping into the G*F direction" Unfortunately, with even maxpoints=100, this is not converging.
Any other suggestions?
Thanks
For an extremely flat surface try the keyword IRC=(LQA, recorrect=never,recalc=-5). This worked for me.
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