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 ◽

Download Full-text

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

Download Full-text

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 ◽

Download Full-text

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

Download Full-text

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 ◽

Download Full-text

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

Download Full-text

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)].

Download Full-text

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

Download Full-text

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 ◽

Download Full-text

Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels

The Journal of Chemical Physics ◽

10.1063/1.1615953 ◽

2003 ◽

Vol 119 (18) ◽

pp. 9355-9363 ◽

Author(s):

O. Fossgaard ◽

O. Gropen ◽

E. Eliav ◽

T. Saue

Keyword(s):

Density Functional Theory ◽

Homologous Series ◽

Density Functional ◽

Coupled Cluster ◽

Functional Theory

Download Full-text

Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems

Chemical Physics Letters ◽

10.1016/j.cplett.2004.06.121 ◽

2004 ◽

Vol 394 (1-3) ◽

pp. 141-146 ◽

Author(s):

Leonardo Bernasconi ◽

Michiel Sprik ◽

Jürg Hutter

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Molecular Systems ◽

Hartree Fock ◽

Theory Application ◽

Dependent Density

Download Full-text