optimization of a large grahene cluster


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3:11:28 PM PDT - Fri, Oct 25th 2019
Hello all,
I am trying to optimize and calculate the frequencies for a relatively large graphene cluster. I am using the criteria below. I am having a hard time optimizing it. Can someone recommend me better parameters for optimization?

dft
 odft

  mult 2

  xc b3lyp

  maxiter 2000

  CONVERGENCE energy 1e-4

  CONVERGENCE gradient 1e-3

  grid medium

  direct

end



driver

  clear

  LOOSE

  eprec   1e-03

  maxiter 2000

end

basis spherical
 * library cc-pvdz
end

  1. task dft optimize

task dft freq numerical


Best,
Gangotri