Hi,
My institution has both Gaussian 09
and Gaussian 16, and I'm trying to decide which to use for my new
project. (My background is in applications of MD simulations, and I'm
quite new to quantum chemistry.) One reason to use 16 is that, well,
it's the latest version. One reason to use 09 is for consistency;
it's been used in our group a lot in the past.
My
colleague said he observed some different results from 09 and 16, though he
didn't remember how large the differences
were.
I will likely do some of my own
comparisons, but I am curious, does anyone have experience with
this?
The calculations I will be doing for my project
are pretty mundane: using RHF to optimize geometry, and using MP2 to calculate
the energy and extract charges with CHelpG. The basis sets I will use are
fairly pedestrian -- 6-31G(d), cc-pVTZ, etc -- nothing particularly
exotic.
From looking at this page (
https://gaussian.com/gdiffs/ ), it looks like Gaussian
16 mainly added new methods and basis sets. I can imagine that algorithm
improvements/tweaks (faster, more effective parallelization, etc) could give
rise to some numerical differences, but I would not expect these differences to
be terribly significant for most properties. Is this your
experience?
Thanks for your
time,
Andrew
Andrew DeYoung,
PhD
Department of Chemistry
Carnegie Mellon
University