rodft, frequency calculation

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Gets Around

2:00:32 PM PDT - Tue, Jul 8th 2014

I don't know if any of the DFT methods have analytical frequencies. Here's an example of a rodft calculation.

Title "no2-geovib"

Start  no2-geovib

echo

charge 0

geometry units angstroms print xyz
  O        0.75760       -0.04378        0.06825
  N        2.09353       -0.04378        0.06825
  O        3.42945       -0.04378        0.06825
  symmetry c1
end

basis "ao basis" cartesian print
  * library "6-31G*"
end

dft
  mult 2
  rodft
  XC m06
  mulliken
end

driver
  default
end

task dft optimize
task dft freq