CCL: More digits in Gaussian thermochemistry
- From: Daniel Singleton
- Subject: CCL: More digits in Gaussian thermochemistry
- Date: Mon, 1 Nov 2004 20:58:24 -0600
Hey - Does anyone know an easy way to get more digits out of Gaussian
in its thermochemistry output after a frequency calculation? Six
digits after the decimal point may seem like plenty but when you are
looking at 13C isotope effects, it isn't enough. I can't seem to find
the iop I would have expected.
I have independent ways to predict the isotope effects well - that
isn't the issue - but I wanted to do it via the thermochemistry
predictions in Gaussian because that would let me look at contributing
factors to the isotope effects in a different way. I also know that I
can refigure the thermochemistry for myself from the frequencies, etc,
but I am trying to avoid that work.
Thanks in advance.