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
Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b01102
Abstract: We study the performance of multiconfiguration pair-density functional theory (MC-PDFT) and multireference perturbation theory for the computation of the bond dissociation energies in 12 transition-metal-containing diatomic molecules and three small transition-metal-containing polyatomic molecules and in… read more here.
Keywords: active space; transition metal; theory;
Simulating Electron Dynamics of Complex Molecules with Time-Dependent Complete Active Space Configuration Interaction.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00381
Abstract: Time-dependent electronic structure methods are growing in popularity as tools for modeling ultrafast and/or nonlinear processes, for computing spectra, and as the electronic structure component of mean-field molecular dynamics simulations. Time-dependent configuration interaction (TD-CI) offers… read more here.
Keywords: configuration interaction; time dependent; time; active space ... See more keywords
Externally-Contracted Multireference Configuration Interaction Method Using a DMRG Reference Wave Function.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00613
Abstract: The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical correction to… read more here.
Keywords: dmrg reference; multireference; active space; wave function ... See more keywords