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.
Research Professor of Physics
University of Connecticut
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.
Thanks, it’s a good suggestion. I wasted most of an afternoon trying to find it
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!)