Dismiss Notice
Join Physics Forums Today!
The friendliest, high quality science and math community on the planet! Everyone who loves science is here!

Gaussian frequency job after optimization

  1. Jun 16, 2010 #1
    Hi,

    I already got some good Gaussian-help in this forum, so maybe somebody can help me once again :)
    I did an optimization run for my structure in Gaussian and didn't know, that I could have combined this with a frequency calculation. So now I have to start a new frequency job based on my optimized geometry.

    My question:
    Can I somehow directly feed in the old Gaussian output or checkpoint file into the new job?
    Because at the end of the optimization run I have all the informations on the approximated wavefunction for the optimized geometry, so I think it would be very inefficient if Gaussian would have to recompute all of this for a frequency job.
    So is there any way, to re-use more than just the optimized positions of the atoms?

    Thanks in advance,
    angu
     
    Last edited: Jun 16, 2010
  2. jcsd
Share this great discussion with others via Reddit, Google+, Twitter, or Facebook

Can you offer guidance or do you also need help?
Draft saved Draft deleted