Basis set convergence in extended systems: infinite hydrogen fluoride and hydrogen chloride chains
Christian Buth, Beate Paulus
Abstract
Basis set convergence of the Hartree-Fock and the correlation energy is examined for the hydrogen bonded infinite bent chains (HF)infinity and (HCl)infinity. We employ series of correlation consistent basis sets up to quintuple zeta quality together with a coupled cluster method (CCSD) to describe electron correlation on ab initio level. The Hartree-Fock energy converges rapidly with increasing basis set quality whereas the correlation energy is found to be slowly convergent for the same series of basis sets. We study basis set extrapolation for (HF)infinity and (HCl)infinity and show that it substantially enhances the accuracy of both the Hartree-Fock and the correlation energy in extended systems.
Create a lesson
Related papers
Momentum conservation for ab initio calculations with pseudopotentials via a phase space electronic structure formulation
Guy Ohad, Nadine C. Bradbury, Joseph E. Subotnik
Optically driven ultrafast lattice contraction in a topological crystalline insulator
M. H. Berntsen, W. Chen, D. Phuyal et al.
Deterministic positioning accuracy of B centers in hBN by electron irradiation
A. Núñez Marcos, C. Arnold, J. Barjon et al.
Coexistence of Multiple Distinct Corner-State Classes via Nearest-Neighbor Couplings Alone
Luhong Su, Dongyi Wang, Shenglong Guo et al.
Non-Hermitian Two-Kink Control of Corner States in Twisted Chern Bilayers
Xiao-Ming Zhao, Su-Peng Kou
Revealing New Leakage Paths in GAAFETs using Predictive First-Principles Simulations
Denis Mamaluy, Juan P. Mendez, Coleman Cariker et al.