The performance of CIPSI on the ground state electronic energy of benzene

Abstract

Following the recent work of Eriksen et al. [arXiv:2008.02678], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) method on the non-relativistic frozen-core correlation energy of the benzene molecule in the cc-pVDZ basis. Following our usual protocol, we obtain a correlation energy of $-863.4$ m$E_h$ which agrees with the theoretical estimate of $-863$ m$E_h$ proposed by Eriksen et al. using an extensive array of highly-accurate new electronic structure methods.

arXiv comment5 pages, 1 figure, note on J. Phys. Chem. Lett. 11, 8922 (2020)]

References in corpus (37)

• 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 deterministic alternative to the full configuration interaction quantum Monte Carlo method
• Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
• A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules
• Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method
• Reference Energies for Double Excitations
• The Quest For Highly Accurate Excitation Energies: A Computational Perspective
• Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
• Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
• The Ground State Electronic Energy of Benzene
• Excited states using semistochastic heat-bath configuration interaction
• Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
• Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction
• Selected configuration interaction dressed by perturbation
• Efficient heat-bath sampling in Fock space
• Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions
• A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals
• Direct comparison of many-body methods for realistic electronic Hamiltonians
• Virtual orbital many-body expansions: A possible route towards the full configuration interaction limit
• Unbiasing the initiator approximation in Full Configuration Interaction Quantum Monte Carlo
• Excitation energies from diffusion Monte Carlo using selected Configuration Interaction nodes
• Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule
• Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
• Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS
• Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime
• Excited states with selected CI-QMC: chemically accurate excitation energies and geometries
• Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo
• Full Coupled-Cluster Reduction for Accurate Description of Strong Electron Correlation
• Spin density distribution in open-shell transition metal systems: A comparative post-Hartree-Fock, Density Functional Theory and quantum Monte Carlo study of the CuCl2 molecule
• Generalized Many-Body Expanded Full Configuration Interaction Theory
• Quantum Monte Carlo with very large multideterminant wavefunctions
• Using CIPSI nodes in diffusion Monte Carlo
• Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo
• The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene
• An efficient deterministic perturbation theory for selected configuration interaction methods
• Towards near-exact solutions of molecular electronic structure: Full coupled-cluster reduction with a second-order perturbative correction

Cited by in corpus (25)

• QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
• The Shape of Full Configuration Interaction to Come
• Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze
• Matrix product states with large sites
• Accurate full configuration interaction correlation energy estimates for five- and six-membered rings
• How accurate are EOM-CC4 vertical excitation energies?
• Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/$GW$ and Wave Function Methods
• Reference Energies for Cyclobutadiene: Automerization and Excited States
• State-Specific Coupled-Cluster Methods for Excited States
• Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality
• Is Externally Corrected Coupled Cluster Always Better than the Underlying Truncated Configuration Interaction?
• Extension of selected configuration interaction for transcorrelated methods
• Towards near-exact solutions of molecular electronic structure: Full coupled-cluster reduction with a second-order perturbative correction
• Calculating the ground state energy of benzene under spatial deformations with noisy quantum computing
• Reference Vertical Excitation Energies for Transition Metal Compounds
• A perturbative approximation to DFT/MRCI: DFT/MRCI(2)
• Spin-adapted selected configuration interaction in a determinant basis
• Rationale for the Extrapolation Procedure in Selected Configuration Interaction
• Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures
• Selected Configuration Interaction for Resonances
• Compactification of Determinant Expansions via Transcorrelation
• Fixed and partial-node approximations in Slater determinant space for molecules
• Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification
• High-Level Coupled-Cluster Energetics by Merging Moment Expansions with Selected Configuration Interaction
• The Singlet-Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC($P$;$Q$) Study