imaginary frequencies of water dimer even with tight convergence parameters
lar... at lbl.gov
lar... at lbl.gov
Tue Jan 24 15:00:57 UTC 2017
I am trying to compute the vibrational frequencies of small water clusters,
and I am having trouble getting rid of imaginary frequencies, even for the
water dimer, using very tight convergence parameters during the geometry
optimization.I have also tried to run the simulations with periodic
boundary conditions, different values of the displacement, etc., but I
still get a few imaginary frequencies. I have run out of ideas to try so
any advice will be greatly appreciated. I have attached here the input
files of the calculations.
Thanks for your time!
Luis
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