On the connections between Brueckner-coupled-cluster, density-dependent Hartree-Fock, and density functional theory

International Journal of Quantum Chemistry ◽

10.1002/qua.560550211 ◽

1995 ◽

Vol 55 (2) ◽

pp. 165-171 ◽

Author(s):

Gustavo E. Scuseria

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupled Cluster ◽

Functional Theory ◽

Density Dependent ◽

Hartree Fock ◽

Cluster Density

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Comparison of coupled‐cluster results with a hybrid of Hartree–Fock and density functional theory

The Journal of Chemical Physics ◽

10.1063/1.463977 ◽

1992 ◽

Vol 97 (10) ◽

pp. 7528-7530 ◽

Author(s):

Gustavo E. Scuseria

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupled Cluster ◽

Functional Theory ◽

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A systematic comparison of molecular properties obtained using Hartree–Fock, a hybrid Hartree–Fock density‐functional‐theory, and coupled‐cluster methods

The Journal of Chemical Physics ◽

10.1063/1.467064 ◽

1994 ◽

Vol 100 (9) ◽

pp. 6550-6561 ◽

Author(s):

Nevin Oliphant ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Molecular Properties ◽

Coupled Cluster ◽

Functional Theory ◽

Systematic Comparison ◽

Hartree Fock ◽

Coupled Cluster Methods ◽

Cluster Methods

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On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00083 ◽

2019 ◽

Vol 15 (4) ◽

pp. 2346-2358 ◽

Author(s):

James Shee ◽

Benjamin Rudshteyn ◽

Evan J. Arthur ◽

Shiwei Zhang ◽

David R. Reichman ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Quantum Chemical ◽

Density Functional ◽

High Accuracy ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Density ◽

Theory And Experiment

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Thermodynamical stability of CH3ONO and CH3ONO−: A coupled-cluster and Hartree–Fock-density-functional-theory study

The Journal of Chemical Physics ◽

10.1063/1.478072 ◽

1999 ◽

Vol 110 (1) ◽

pp. 403-411 ◽

Author(s):

Gennady L. Gutsev ◽

Puru Jena ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupled Cluster ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical

The Journal of Chemical Physics ◽

10.1063/1.4810863 ◽

2013 ◽

Vol 138 (23) ◽

pp. 234303 ◽

Author(s):

Vincenzo Barone ◽

Malgorzata Biczysko ◽

Julien Bloino ◽

Franco Egidi ◽

Cristina Puzzarini

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupled Cluster ◽

Phenyl Radical ◽

Functional Theory ◽

Cluster Density

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Electron affinity of NH: a coupled-cluster and Hartree-Fock density-functional-theory study

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01410-8 ◽

1997 ◽

Vol 265 (1-2) ◽

pp. 12-18 ◽

Author(s):

Gennady L. Gutsev ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Electron Affinity ◽

Density Functional ◽

Coupled Cluster ◽

Density Functional Theory Study ◽

Functional Theory ◽

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High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density Functional Theory

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A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽

10.1039/d1ra01649k ◽

2021 ◽

Vol 11 (30) ◽

pp. 18246-18251

Author(s):

Selçuk Eşsiz

Keyword(s):

Density Functional Theory ◽

Reaction Mechanism ◽

Density Functional ◽

Computational Study ◽

Coupled Cluster ◽

Functional Theory ◽

Coupled Cluster Methods ◽

Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

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The analytical energy gradient scheme in the Gaussian based Hartree–Fock and density functional theory for two-dimensional systems using the fast multipole method

The Journal of Chemical Physics ◽

10.1063/1.1545778 ◽

2003 ◽

Vol 118 (13) ◽

pp. 5776-5792 ◽

Author(s):

Motoi Tobita ◽

So Hirata ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Fast Multipole Method ◽

Two Dimensional ◽

Fast Multipole ◽

Functional Theory ◽

Hartree Fock ◽

Energy Gradient ◽

Multipole Method

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Post–Hartree–Fock MP2 and density functional theory derived structure and vibrations of 1,2-dithiole-2-thione and 1,2-dithiole-3-one

Vibrational Spectroscopy ◽

10.1016/s0924-2031(97)00043-x ◽

1998 ◽

Vol 16 (1) ◽

pp. 77-83 ◽

Author(s):

J. Fabian ◽

K. Herzog

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

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