Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections

Abstract

The semistochastic heat-bath configuration interaction (SHCI) method is a selected configuration interaction plus perturbation theory method that has provided near-full configuration interaction (FCI) levels of accuracy for many systems with both single- and multi-reference character. However, obtaining accurate energies in the complete basis set limit is hindered by the slow convergence of the FCI energy with respect to basis size. Here we show that the recently developed basis-set correction method based on range-separated density-functional theory can be used to significantly speed up basis-set convergence in SHCI calculations. In particular, we study two such schemes that differ in the functional used, and apply them to transition metal atoms and monoxides to obtain total, ionization, and dissociation energies well converged to the complete-basis-set limit within chemical accuracy.

arXiv comment5 figures, supplemental material

References in corpus (24)

• Heat-bath Configuration Interaction: An efficient selected CI algorithm inspired by heat-bath sampling
• Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory
• A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks
• A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules
• Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
• Excited states using semistochastic heat-bath configuration interaction
• Fast Semistochastic Heat-Bath Configuration Interaction
• Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
• Adaptive multiconfigurational wave functions
• Direct comparison of many-body methods for realistic electronic Hamiltonians
• Short-range correlation in the uniform electron gas: Extended Overhauser model
• Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence
• Curing basis-set convergence of wave-function theory using density-functional theory: a systematically improvable approach
• Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method
• Shape and Energy Consistent Pseudopotentials for Correlated Electron systems
• Orbital Optimization in Selected Configuration Interaction Methods
• A Density-Based Basis-Set Correction For Wave Function Theory
• Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density
• Basis convergence of range-separated density-functional theory
• Accurate many-body electronic structure near the basis set limit: application to the chromium dimer
• Quantum Monte Carlo with very large multideterminant wavefunctions
• Chemically Accurate Excitation Energies With Small Basis Sets
• A basis-set error correction based on density-functional theory for strongly correlated molecular systems
• Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?

Cited by in corpus (1)

• Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model