| Literature DB >> 28185112 |
Neil Qiang Su1, Pascal Pernot2,3, Xin Xu1, Andreas Savin4,5.
Abstract
Requiring that several properties are well reproduced is a severe test on density functional approximations. This can be assessed through the estimation of joint and conditional success probabilities. An example is provided for a small set of molecules, for properties characterizing the transition states (geometries and energies).Keywords: Benchmarks; Density functional theory; Method selection; Uncertainty quantification
Year: 2017 PMID: 28185112 DOI: 10.1007/s00894-017-3229-8
Source DB: PubMed Journal: J Mol Model ISSN: 0948-5023 Impact factor: 1.810