Open Ericwang6 opened 3 years ago
Hey, sorry for the late response. We haven't been working on Perl Aaron much lately.
I believe this was done by specifying a basis set file. Aaron's documentation is a bit vague about this, but I've gotten it to work.
So in my ~/.aaronrc file, I can put
gen=/home/ajs99778/basis
Where this /home/ajs99778/basis directory contains basis set files (e.g. from basissetexchange.org). You then refer to these basis sets by their filename prefixed with gen.
Then in my input file, I can have
basis=gen/TZV2d2p
It looks like this is a little bit broken right now (or maybe I just don't understand how to use it). I had to create a copy of the TZV2d2p file and put it in a directory named 'gen' in my basis directory. So my files look like this:
/home/ajs99778/basis/
├─ gen/
│ ├─ TZV2d2p
├─ TZV2d2p
And near the bottom of my input files Aaron will write
...< coordinates stuff above here> H -1.137977 -3.646761 -2.271390 B 2 9 F Ir 0 SDD **** @/home/ajs99778/basis/gen/TZV2d2p/N Ir 0 SDD
(My test structure has an Ir that I gave a different basis set as well as a constrained bond - you can ignore that.) The route line is:
#B3LYP/genecp int=(grid=superfinegrid) opt=(modredundant,maxcyc=1000)
If you're making the Gaussian files by hand, basically you put 'gen' or 'genecp' as your basis and the path to a file containing the basis info after your coordinates.
If you just put basis=gen in your Aaron input file, it'll ask you to type or paste the basis set info when you run Aaron. With that, you could cat
a basis file into Aaron:
cat TZV2d2p | Aaron my_input_file.in
For this method, Aaron will paste the basis file contents into the input files it writes.
I'm not sure where our group got the TZV(2d,2p) basis set file - I don't see it on basissetexchange.org. I'll mention @swheele2 to see if he remembers.
Hope that helps
I can send you the TZV2d2f basis set file if still needed (email qchasm@uga.edu), then you just provide the path to that file as a 'gen' basis set.
I noticed that in this Paper "Prospects for the Computational Design of Bipyridine N,N′‑Dioxide Catalysts for Asymmetric Propargylation Reactions" (dx.doi.org/10.1021/cs5012553), calculations were performed in B97D/TZV(2d, 2p) level. And I found that the keyword "TZV(2d, 2p)" in Gaussian is invalid, so I'm curious about the exact command to implement this basis in Gaussian, is it "TZV" or "TZVP" ?