Hello!
I am tryingg to optimize a metal organic framework with a large ligand.
I am unable to do so.
My input file is as follows.
restart MOF_bmbi
title "MOF_bmbi dft basis set"
charge 0
Geometry
end
basis
C library 6-31G*
H library 6-31G*
N library 6-31G*
Cu library 6-31G
I library 3-21G
end
dft
direct
xc b3lyp
iterations 100
convergence energy 1e-3
grid coarse
TOLERANCES tol_rho 1e-7
end
task dft optimize
How can I improve my input file so that the huge MOF with 228 atoms can be optimized.
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