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 1e4
CONVERGENCE gradient 1e3
grid medium
direct
end
driver
clear
LOOSE
eprec 1e03
maxiter 2000
end
basis spherical
* library ccpvdz
end
 task dft optimize
task dft freq numerical
Best,
Gangotri
