Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 13, Issue 3, Pages 1199-1208Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b01215
Keywords
-
Funding
- European Union Horizon 2020 research and innovation program [646176]
Ask authors/readers for more resources
The introduction of auxiliary bases to approximate molecular orbital products has paved the way to significant savings in the evaluation of four-center two-electron Coulomb integrals. We present a generalized dual space strategy that sheds a new light on variants over the standard density and Coulomb-fitting schemes, including the possibility of introducing minimization constraints. We improve in particular the charge- or multipole-preserving strategies introduced respectively by Baerends and Van Alsenoy that we compare to a simple scheme where the Coulomb metric is used for lowest angular momentum auxiliary orbitals only. We explore the merits of these approaches on the basis of extensive Hartree Fock and MP2 calculations over a standard set of medium size molecules.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available