Yeah. here's the input for the ethyl bromide with iodide for HF 3-21G:
basis noprint
* library 3-21G
end
scf
noprint "final vectors analysis"
singlet
end
driver
gmax 0.000015
grms 0.00001
maxiter 10000
end
task scf energy
property
dipole
mulliken
end
COSMO
dielec 20.7
rsolv 3.08
end
task scf property
task scf freq
and here's the input for methyl bromide with iodide for MP2 6-311G*
basis noprint
* library 6-311G*
end
scf
noprint "final vectors analysis"
singlet
end
driver
gmax 0.000015
grms 0.00001
maxiter 2000
end
task mp2 energy
property
dipole
mulliken
end
COSMO
dielec 20.7
rsolv 3.08
end
task scf property
task mp2 freq
I'm not sure I understand what you mean by increasing the number of iterations in the SCF block.
Thank you for helping me
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