Benchmarking lattice energy of a model 1D molecular HF crystal

State-of-the-art benchmark lattice energies of 1D hydrogen fluoride model crystal are presented. Many-body expanded coupled-cluster CCSD(T) extrapolated to the complete basis set, and thermodynamic limit results in - 7.5 ± 0.1 kcal/mol per molecule. One-determinant fixed-node diffusion Monte Carlo (...

Full description

Saved in:
Bibliographic Details
Published in:Theoretical chemistry accounts 2020-05, Vol.139 (5), Article 89
Main Authors: Fanta, Roman, Kolesár, Vladimír, Šimunek, Ján, Dubecký, Matúš
Format: Article
Language:English
Subjects:
17th Central European Symposium on Theoretical Chemistry (CESTC 2019)
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Computer simulation
Crystal lattices
Diffusion rate
Hydrogen fluoride
Inorganic Chemistry
Lattice energy
Letter
Organic Chemistry
Physical Chemistry
Theoretical and Computational Chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:State-of-the-art benchmark lattice energies of 1D hydrogen fluoride model crystal are presented. Many-body expanded coupled-cluster CCSD(T) extrapolated to the complete basis set, and thermodynamic limit results in - 7.5 ± 0.1 kcal/mol per molecule. One-determinant fixed-node diffusion Monte Carlo ( - 7.5 ± 0.1  kcal/mol) explicitly confirms its ability to produce competitive results in periodic setting.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-020-02601-3