Another question
I test the "restart" optimization example of H2O in the website.
Just find that the optimization was not converge in 20 cycles.
Even I use the "maxiter 5000", the optimization is still not converge in 5000 cycles.
I wonder why a small molecule take such a large optimization cycle number but still not converge.
Does anyone know why?
The below text is the input file
start h2o
title "Water in 6-31g basis set"
permanent_dir /home/hong/mutant/scratch
scratch_dir /home/hong/mutant/scratch
geometry units au
O 0.00000000 0.00000000 0.00000000
H 0.00000000 1.43042809 -1.10715266
H 0.00000000 -1.43042809 -1.10715266
end
basis
H library 6-31g
O library 6-31g
end
restart h2o
title "Water geometry optimization"
driver
maxiter 5000
end
task scf optimize
Thank you!
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