how to implement TZV(2d, 2p) basis in Gaussian 09

[Ericwang6]

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" ?

[ajs99778]

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

[swheele2]

I can send you the TZV2d2f basis set file if still needed (email [email protected]), then you just provide the path to that file as a 'gen' basis set.