Abstract
The f-block elements are addressed in this third part of a series of prolapse-free basis sets of quadruple-ζ quality (RPF-4Z). Relativistic adapted Gaussian basis sets (RAGBSs) are used as primitive sets of functions while correlating/polarization (C/P) functions are chosen by analyzing energy lowerings upon basis set increments in Dirac-Coulomb multireference configuration interaction calculations with single and double excitations of the valence spinors. These function exponents are obtained by applying the RAGBS parameters in a polynomial expression. Moreover, through the choice of C/P characteristic exponents from functions of lower angular momentum spaces, a reduction in the computational demand is attained in relativistic calculations based on the kinetic balance condition. The present study thus complements the RPF-4Z sets for the whole periodic table (Z ≤ 118). The sets are available as Supporting Informationand can also be found at http://basis-sets.iqsc.usp.br.
| Original language | English |
|---|---|
| Pages (from-to) | 1094-1101 |
| Number of pages | 8 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 13 |
| Issue number | 3 |
| Early online date | 6 Jan 2017 |
| DOIs | |
| Publication status | Published - 14 Mar 2017 |
Funding
T.Q.T. thanks FAPESP (São Paulo Research Foundation) for a doctoral fellowship (Grant 2012/22143-5) and a research fund (Grant 2014/02939-5). T.Q.T. and R.L.A.H. also acknowledge FAPESP for financial support (Grant 2010/18743-1 and 2014/23714-1). This work was sponsored by NWO Physical Sciences for the use of supercomputer facilities.
| Funders | Funder number |
|---|---|
| Fundação de Amparo à Pesquisa do Estado de São Paulo | 2014/23714-1, 2012/22143-5, 2010/18743-1, 2014/02939-5 |
| Nederlandse Organisatie voor Wetenschappelijk Onderzoek |
