Since you running a DFT task, the number of iterations is set in the DFT block
https://nwchemgit.github.io/index.php/Release66:Density_Functional_Theory_for_Molecules#ITERA...
start OsCl5O-3
echo
memory stack 2700 mb heap 200 mb global 2500 mb
charge -3
geometry noautosym units angstroms
Os 0.0000000 0.0000000 0.2099963
O 0.0000000 0.0000000 1.6000000
Cl 2.5855482 0.0000000 0.1642956
Cl 0.0000000 -2.5855482 0.1642956
Cl 0.0000000 0.0000000 -2.5226226
Cl 0.0000000 2.5855482 0.1642956
Cl -2.5855482 0.0000000 0.1642956
end
basis
Os library crenbl_ecp
Cl library crenbl_ecp
O library crenbl_ecp
end
ecp
Os library crenbl_ecp
Cl library crenbl_ecp
O library crenbl_ecp
end
scf
tol2e 1.0e-12
maxiter 300
triplet
rhf
end
# DFT block
dft
maxiter 999
mult 3
tolerances acccoul 12
convergence energy 1d-7
end
task DFT
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