I guess this makes me a fanboy

Well it’s official; I now own a shiny, almost new Apple Macbook. Finally I can justify that bumper sticker on my car! Everything works perfectly now, but give it a few months–under my fingers, who knows what could go wrong. Enjoy the Photo Booth image!

Calculating VCD spectra with Gaussian turns out to be a pretty simple matter. Using the option freq=VCD spits out a spectrum of predicted CD frequencies and intensities. Of course, the simpler the input, the more complicated the method, so naturally the way this is done computationally is rather nasty. VCD intensities can be calculated from vibrational and rotational strengths, which are calculated from vibrational transition moments, which are calculated ultimately from wavefunctions specified by an ab initio method. This involves a disgusting, hopelessly complex mess of overly abstract equations, but if you still want to learn more, check out the Chem. Phys. Lett. reference from this page (scroll down to the VCD option.



  1. Did you get the Macbook Air? I want to see your shiny new toy!
    Does VCD only work on single molecules? Or can I Gaussview a noncovalently bonded assembly o’stuff and VCD that?
    Going to Linkin Park tonight??? 😀



    …and yeah, freq=VCD works for noncovalently bonded stuff too. Just be sure to optimize the structure first.

    I just got a plain vanilla Macbook with Tiger…couldn’t handle the lack of a CD drive.


  3. i’m a little jealous! though it was still a great concert from our seats. 🙂
    what are you doing Saturday eveningish? hookah, maybe?


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