Hi, I'm having trouble getting optimizing a system..
It gives the error as
dft optimize failed 0
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria
This is the inout (.nw) file I'm using ..
start ho_hocl
geometry units angstroms
O 0.33520249 2.39077715 -0.00683931
H -0.37981087 0.74868511 0.17285391
O -0.82593007 -0.08154900 -0.00959877
Cl 0.27430978 -1.31115211 -0.00263665
H 1.29229047 2.31606903 -0.00797856
end
basis
end
dft
mult 2
xc m06-2x
iterations 2000000000000
end
task dft optimize
task dft freq
Hope someone can help me with this.
Thanks a lot.
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