I am a newbie to the PSI4 forum…
I want to perform a SAPT0 calculation for two palladium(II) and platinum(II) complexes with jun-cc-pvdz basis set. The problem that I find is no jun-cc-pvdz basis set is available in Miniconda library for both Pd and Pt metals. Please suggest from where I can obtain this basis for the above-mentioned metals. Also no such basis function is available for those metals in the basis set exchange.
Any advice/help will be highly appreciated.
The jun basis sets are just the aug basis sets with some basis functions removed. Get the aug basis sets from the basis set exchange, read the paper that introduced the jun basis sets to know which basis functions to remove (the EMSL should have some examples of jun basis sets, which you can use as examples), and then remove the basis sets from aug.
Thank you so much… I shall work according to your guidance.
Marked issue as solved. Post back if that’s not the case.