Mhiranya,
A way to converge this input is by first converging a HF calculation, then using the HF Molecular Orbital to start
the m06-2x calculation.
The input below implement this methods.
Cheers, Edo
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
* library 6-311++G**
end
dft
mult 2
xc hfexch
vectors input atomic output hf.mos
end
task dft
dft
xc m06-2x
grid fine
vectors input hf.mos output m062x.mos
end
task dft
|