How to optimized a metal organic framework with a large ligand?


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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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