Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26201
Abstract: Water nucleophilic attack is an important step in water oxidation reactions, which have been widely studied using density functional theory (DFT). Nevertheless, a single‐determinant DFT picture may be insufficient for a deeper insight into the… read more here.
Keywords: oxygen; active space; water; oxygen oxygen ... See more keywords
Onboard Target Searching Strategy During Lost in Space Situations in Angles-Only Navigation Active Space Debris Removal
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Aeronautical and Space Sciences"
DOI: 10.1007/s42405-019-00163-8
Abstract: During the transition from ground-based to on-board relative navigation, active space debris removal faces the so-called lost in space problem where the target’s orbital parameters are known to a limited degree making its detection and… read more here.
Keywords: active space; navigation active; strategy; target ... See more keywords
Review of Active Space Debris Removal Methods
Sign Up to like & getrecommendations! Published in 2019 at "Space Policy"
DOI: 10.1016/j.spacepol.2018.12.005
Abstract: This article gives an overview of the active space debris removal methods that are currently in development. Orbital debris removal has become a very critical part of the commercial and scientific space management. It is… read more here.
Keywords: active space; debris removal; debris; space ... See more keywords
Electron-Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01005
Abstract: Exact two-component (X2C) relativistic nuclear hyperfine magnetic field operators were incorporated in X2C ab initio wavefunction calculations at the multireference restricted active space (RAS) level for calculations of nuclear hyperfine magnetic properties. Spin-orbit coupling was… read more here.
Keywords: active space; hyperfine; hyperfine coupling; exact two ... See more keywords
Second-Order Active-Space Embedding Theory.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01099
Abstract: Quantum embedding schemes are a promising way to extend multireference computations to large molecules with strong correlation effects localized on a small number of atoms. This work introduces a second-order active-space embedding theory [ASET(2)] which… read more here.
Keywords: active space; order active; embedding theory; second order ... See more keywords
Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00630
Abstract: We have calculated state-averaged complete-active-space self-consistent-field (SA-CASSCF), multiconfiguration pair-density functional theory (MC-PDFT), hybrid MC-PDFT (HMC-PDFT), and n-electron valence state second-order perturbation theory (NEVPT2) excitation energies with the approximate pair coefficient (APC) automated active-space selection scheme… read more here.
Keywords: active space; excitation; hmc pdft; space selection ... See more keywords
Automated Active Space Selection with Dipole Moments.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01128
Abstract: Multireference calculations can provide accurate information of systems with strong correlation, which have increasing importance in the development of new molecules and materials. However, selecting a suitable active space for multireference calculations is nontrivial, and… read more here.
Keywords: active space; space; space selection; dipole moments ... See more keywords
Complete Active Space Methods for NISQ Devices: The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.3c00123
Abstract: To avoid the scaling of the number of qubits with the size of the basis set, one can divide the molecular space into active and inactive regions, which is also known as complete active space… read more here.
Keywords: active space; space; space methods; complete active ... See more keywords
Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c00376
Abstract: The localized active space self-consistent field method factorizes a complete active space wave function into an antisymmetrized product of localized active space wave function fragments. Correlation between fragments is then reintroduced through localized active space… read more here.
Keywords: localized active; active space; state interaction; space ... See more keywords
Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.4c00835
Abstract: X-ray photoelectron spectroscopy (XPS) is a powerful experimental technique for probing the electronic structure of molecules and materials; however, interpreting XPS data requires accurate computational methods to model core-ionized states. This work proposes and benchmarks… read more here.
Keywords: core; ionization energies; generalized active; core ionization ... See more keywords
Second-Order Complete Active Space Perturbation Theory (CASPT2) and N-Electron Valence State Perturbation Theory (NEVPT2) Based on Adaptive Sampling Configuration Interaction Self-Consistent Field (ASCI-SCF).
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c00190
Abstract: We have developed the second-order complete active space perturbation theory (CASPT2) and N-electron valence state perturbation theory (NEVPT2) based on the adaptive sampling configuration interaction self-consistent field (ASCI-SCF) reference function. Our method directly calculates the… read more here.
Keywords: active space; theory; caspt2; perturbation theory ... See more keywords