Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method.
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Benchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data.Long-range-corrected hybrid density functionals including random phase approximation correlation: application to noncovalent interactions.Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration.Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units.A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz.Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexesA computationally efficient double hybrid density functional based on the random phase approximation.Investigating inclusion complexes using quantum chemical methods.Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters.Calculations of the light absorption spectra of porphyrinoid chromophores for dye-sensitized solar cells.Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods.Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs.Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity.Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods.Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Compelexes.Linear-scaling implementation of the direct random-phase approximation.Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic moleculesBenchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts.thermocalc - a poor man's approach to computational thermochemistry.Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method.A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer.Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations.Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods.Orbital optimized double-hybrid density functionals.Attenuated second-order Møller-Plesset perturbation theory: performance within the aug-cc-pVTZ basis.Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory.Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes.Spin-component-scaling second-order Møller-Plesset theory and its variants for economical correlation energies: unified theoretical interpretation and use for quartet N3.Construction of a parameter-free doubly hybrid density functional from adiabatic connection.A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0.Atomic orbital-based SOS-MP2 with tensor hypercontraction. II. Local tensor hypercontraction.Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.Practical quantum mechanics-based fragment methods for predicting molecular crystal properties.Accurate and systematically improvable density functional theory embedding for correlated wavefunctions.Spin projection with double hybrid density functional theory.Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction.Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units.
P2860
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P2860
Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh-hant
name
Scaled opposite-spin second or ...... l electronic structure method.
@en
Scaled opposite-spin second or ...... l electronic structure method.
@nl
type
label
Scaled opposite-spin second or ...... l electronic structure method.
@en
Scaled opposite-spin second or ...... l electronic structure method.
@nl
prefLabel
Scaled opposite-spin second or ...... l electronic structure method.
@en
Scaled opposite-spin second or ...... l electronic structure method.
@nl
P2093
P2860
P356
P1476
Scaled opposite-spin second or ...... l electronic structure method.
@en
P2093
Anthony D Dutoi
Martin Head-Gordon
Rohini C Lochan
P2860
P304
P356
10.1063/1.1809602
P407
P50
P577
2004-11-01T00:00:00Z