Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction.
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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.Emission shaping in fluorescent proteins: role of electrostatics and π-stacking.Towards the realization of ab initio dynamics at the speed of molecular mechanics: simulations with interpolated diabatic Hamiltonian.Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs.Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units.Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order.Communication: an inexpensive, variational, almost black-box, almost size-consistent correction to configuration interaction singles for valence excited states.Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex.Analytical energy gradients for second-order multireference perturbation theory using density fitting.Condensed phase molecular dynamics using interpolated potential energy surfaces with application to the resolvation process of coumarin 153.Theoretische Chemie 2009Spin-component-scaled electron correlation methods
P2860
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P2860
Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
Quartic-Scaling Analytical Gra ...... ion Configuration Interaction.
@en
Quartic-Scaling Analytical Gra ...... ion Configuration Interaction.
@nl
type
label
Quartic-Scaling Analytical Gra ...... ion Configuration Interaction.
@en
Quartic-Scaling Analytical Gra ...... ion Configuration Interaction.
@nl
prefLabel
Quartic-Scaling Analytical Gra ...... ion Configuration Interaction.
@en
Quartic-Scaling Analytical Gra ...... ion Configuration Interaction.
@nl
P356
P1476
Quartic-Scaling Analytical Gra ...... ion Configuration Interaction.
@en
P2093
Martin Head-Gordon
P304
P356
10.1021/CT800509Z
P577
2009-05-01T00:00:00Z