Dear colleagues,
I'm trying to do an excited state relaxation calculation and I'm getting this error:
The step requested is out of bounds
IStep = 145 but MinStp = 1 and MaxStp = 144
Does anyone have any idea what is this error?
Here is my input route section:
# b3lyp/6-31+G(d,p) TD(Nstates= 20, root=1) scrf=(solvent=DMSO) geom=c
heck guess=read opt=(calcfc,restart,MaxCyc=252) freq nosymm
Any help will be appreciated.
Mohammadreza Sharghi
As an update to my question:
I found we have to add IOP(1/152=252), for the max cycles of SCF to work.
For example, this is part of the keyword I've used
opt=(calcfc,maxcyc=252) iop(1/152=252)
Good luck to everyone in their research!
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