ANO1 basis set?

#1

Is there a basis set file for the ANO1 basis set, mentioned in several papers from Stanton’s group? There seems to be one for ANO0 but not as far as I can tell, for ANO1.

Many thanks!
John Montgomery
Research Professor of Physics
University of Connecticut

#2

Not by default. If you don’t need this immediately but don’t want to put many hours working on this personally, I recommend putting a request for the ANO1 basis set through the basis set exchange. Once they have ANO1, adding the basis set to Psi4 becomes much easier.

#3

Thanks, it’s a good suggestion. I wasted most of an afternoon trying to find it :frowning:

#4

I’m the current maintainer for the Basis Set Exchange. There’s a bunch of ANO sets on the BSE already; e.g. the recent ANO-R0, ANO-R1, ANO-R2, and ANO-R3 sets by Zobel, Widmark, and Veryazov are all available. Several other ANO sets by Roos and coworkers are also available. If the set you need is missing, please file a ticket on the BSE tracker with a reference where the basis set was originally described.

(Also, it looks like the ANO sets in CFOUR are from the BSE!)