publication . Article . Other literature type . 2016

Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional

Xin Xu; William A. Goddard; Julius T. Su;
Open Access
  • Published: 12 May 2016 Journal: ChemInform, volume 36 (issn: 0931-7597, eissn: 1522-2667, Copyright policy)
  • Publisher: Wiley
  • Country: United States
Abstract
We predict structures and energies of water clusters containing up to 19 waters with X3LYP, an extended hybrid density functional designed to describe noncovalently bound systems as accurately as covalent systems. Our work establishes X3LYP as the most practical ab initio method today for calculating accurate water cluster structures and energies. We compare X3LYP/aug-cc-pVTZ energies to the most accurate theoretical values available (<i>n</i> = 2−6, 8), MP2 with basis set superposition error (BSSE) corrections extrapolated to the complete basis set limit. Our energies match these reference energies remarkably well, with a root-mean-square difference of 0.1 kcal...
Subjects
free text keywords: Biophysics, Biochemistry, Evolutionary Biology, Ecology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, water clusters, BSSE, X 3LYP energies, water cluster structures, basis, X 3LYP, ab initio method today, canonical MP 2, Large Water Clusters, X 3LYP Hybrid Density Functional, Physical and Theoretical Chemistry, Chemistry, Cluster (physics), Chemical physics, Basis set superposition error, Basis set, Ab initio, Water cluster, Atomic physics
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