Fast noniterative orbital localization for large molecules.
about
Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity.Quantum Monte Carlo for large chemical systems: implementing efficient strategies for petascale platforms and beyond.Strong correlation treated via effective hamiltonians and perturbation theory.Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap.Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions.Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations.Cholesky decomposition within local multireference singles and doubles configuration interaction.Localized orbitals from basis sets augmented with diffuse functions.Accurate ab initio density fitting for multiconfigurational self-consistent field methods.Local Hartree-Fock orbitals using a three-level optimization strategy for the energy.Approximately size extensive local Multireference Singles and Doubles Configuration Interaction.Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data.Localization of open-shell molecular orbitals via least change from fragments to molecule.Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models.Analytical gradients of the state-average complete active space self-consistent field method with density fitting.Multi-level coupled cluster theory.An efficient localization procedure for large systems using a sequential transformation strategy.Robust and efficient variational fitting of Fock exchange.Cholesky-decomposed density MP2 with density fitting: accurate MP2 and double-hybrid DFT energies for large systems.Fast orbital localization scheme in molecular fragments resolution.An efficient linear scaling procedure for constructing localized orbitals of large molecules based on the one-particle density matrix.Local orbitals by minimizing powers of the orbital variance.An inversion technique for the calculation of embedding potentials.Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals.Low scaling random-phase approximation electron correlation method including exchange interactions using localised orbitals.
P2860
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P2860
Fast noniterative orbital localization for large molecules.
description
2006 nî lūn-bûn
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2006年の論文
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2006年学术文章
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2006年学术文章
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2006年学术文章
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2006年學術文章
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name
Fast noniterative orbital localization for large molecules.
@en
Fast noniterative orbital localization for large molecules.
@nl
type
label
Fast noniterative orbital localization for large molecules.
@en
Fast noniterative orbital localization for large molecules.
@nl
prefLabel
Fast noniterative orbital localization for large molecules.
@en
Fast noniterative orbital localization for large molecules.
@nl
P2860
P356
P1476
Fast noniterative orbital localization for large molecules.
@en
P2093
Alfredo Sánchez de Merás
Francesco Aquilante
P2860
P304
P356
10.1063/1.2360264
P407
P577
2006-11-01T00:00:00Z