标题
Correcting density-driven errors in projection-based embedding
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 146, Issue 8, Pages 084113
出版商
AIP Publishing
发表日期
2017-03-31
DOI
10.1063/1.4974929
参考文献
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- (2016) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
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- (2016) Pengfei Huo et al. ACS Catalysis
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- (2015) Simon J. Bennie et al. JOURNAL OF CHEMICAL PHYSICS
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- (2015) Jonathan D. Herr et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2015) Min-Cheol Kim et al. Journal of Physical Chemistry Letters
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- (2015) Martina Stella et al. MOLECULAR PHYSICS
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- (2014) Min-Cheol Kim et al. JOURNAL OF CHEMICAL PHYSICS
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- (2014) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology
- (2013) Marc W. van der Kamp et al. BIOCHEMISTRY
- A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies
- (2013) Benjamin Helmich et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate basis set truncation for wavefunction embedding
- (2013) Taylor A. Barnes et al. JOURNAL OF CHEMICAL PHYSICS
- Natural triple excitations in local coupled cluster calculations with pair natural orbitals
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient and near linear scaling pair natural orbital based local coupled cluster method
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
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- (2013) Han Myoung Lee et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2013) Hainam Do et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2013) Hainam Do et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Subsystem density-functional theory
- (2013) Christoph R. Jacob et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The orbital-specific-virtual local coupled cluster singles and doubles method
- (2012) Jun Yang et al. JOURNAL OF CHEMICAL PHYSICS
- Local explicitly correlated second- and third-order Møller–Plesset perturbation theory with pair natural orbitals
- (2012) Christof Hättig et al. JOURNAL OF CHEMICAL PHYSICS
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- (2012) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- A Simple, Exact Density-Functional-Theory Embedding Scheme
- (2012) Frederick R. Manby et al. Journal of Chemical Theory and Computation
- Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals
- (2012) Christine Krause et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
- (2012) Marcus D Hanwell et al. Journal of Cheminformatics
- Embedded density functional theory for covalently bonded and strongly interacting subsystems
- (2011) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular binding energies from partition density functional theory
- (2011) Jonathan Nafziger et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum mechanical embedding theory based on a unique embedding potential
- (2011) Chen Huang et al. JOURNAL OF CHEMICAL PHYSICS
- Molpro: a general-purpose quantum chemistry program package
- (2011) Hans-Joachim Werner et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
- (2010) Samuel Fux et al. JOURNAL OF CHEMICAL PHYSICS
- Exact nonadditive kinetic potentials for embedded density functional theory
- (2010) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
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- (2009) Han Myoung Lee et al. Journal of Chemical Theory and Computation
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- (2009) Christopher J. Cramer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2007) Christoph R. Jacob et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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