期刊
CHEMICAL PHYSICS LETTERS
卷 685, 期 -, 页码 496-503出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2017.08.003
关键词
Correlation consistent basis set; Transition metal; Extrapolation; Basis set superposition error; Counterpoise correction; Complete basis set limit
资金
- U.S. National Science Foundation [CHE-1362479, DMR-1636557, CHE-1531468]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1531468] Funding Source: National Science Foundation
The impact of basis set choice has been considered for a series of transition metal (TM) species. The need for higher level correlation consistent basis sets on both the metal and ligand has been investigated, and permutations in the pairings of basis set used for TM's and basis set used for ligands can lead to effective routes to complete basis set (CBS) limit extrapolations of thermochemical energetics with little change in thermochemical predictions as compared to those resulting from the use of traditional basis set pairings, while enabling computational cost savings. Basis set superposition errors (BSSE) that can arise have also been considered. (C) 2017 Elsevier B.V. All rights reserved.
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