I’m doing some work on systems of water clusters with other fine particulate matter constituents and have been using aug-cc-pVTZ as my basis set. It was recommended to me that I try may, jun or jul-cc-pVTZ to save on calculation time. I tried them for a test set of calculations and found that may was too far off the aug results but jun and jul were pretty good.
My question is why are jun and jul working? Jun omits augmented functions on the hydrogen atoms, and I would have thought that those would be critical for hydrogen bonding systems.
Any enlightenment would be most welcome.
Samuel A. Abrash
Associate Professor, Department of Chemistry
University of Richmond
Cell: (804) 363-2597
“A wise man knows for himself as much as is required, but the man of discernment apprehends the whole, knowing both his own point of view and that of others…He apprehends the lower world and the upper world, his own being and the being of others.” The Zohar.