Energetics of the naphthalene/azulene monocation isomerization: density functional and coupled cluster calculations †‡

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/a904129j ◽

1999 ◽

pp. 2383-2387 ◽

Cited By ~ 8

Author(s):

Grielof Koster ◽

Jan M. L. Martin ◽

Chava Lifshitz

Keyword(s):

Density Functional ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers

Physical Chemistry Chemical Physics ◽

10.1039/b509242f ◽

2005 ◽

Vol 7 (23) ◽

pp. 3917 ◽

Cited By ~ 163

Author(s):

Erich Goll ◽

Hans-Joachim Werner ◽

Hermann Stoll

Keyword(s):

Long Range ◽

Short Range ◽

Density Functional ◽

Coupled Cluster ◽

Rare Gas ◽

Cluster Calculations ◽

Coupled Cluster Calculations

Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations

The Journal of Chemical Physics ◽

10.1063/1.4773016 ◽

2013 ◽

Vol 138 (2) ◽

pp. 024111 ◽

Cited By ~ 98

Author(s):

Andrew M. Teale ◽

Ola B. Lutnæs ◽

Trygve Helgaker ◽

David J. Tozer ◽

Jürgen Gauss

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spin Rotation ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Calculations ◽

Shielding Constants ◽

Coupled Cluster Calculations

Reply to comment on ‘The enthalpy of the O–H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations’

Chemical Physics Letters ◽

10.1016/j.cplett.2005.09.140 ◽

2006 ◽

Vol 417 (4-6) ◽

pp. 570-572 ◽

Cited By ~ 3

Author(s):

B.J. Costa Cabral ◽

Sylvio Canuto

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Basis Set ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Calculations ◽

Coupled Cluster Calculations ◽

Homolytic Dissociation

Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations

The Journal of Chemical Physics ◽

10.1063/1.3242081 ◽

2009 ◽

Vol 131 (14) ◽

pp. 144104 ◽

Cited By ~ 38

Author(s):

Ola B. Lutnæs ◽

Andrew M. Teale ◽

Trygve Helgaker ◽

David J. Tozer ◽

Kenneth Ruud ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Calculations ◽

Coupled Cluster Calculations

Density functional and coupled cluster calculations of dynamic hyperpolarizabilities and their geometry derivatives

Chemical Physics Letters ◽

10.1016/j.cplett.2005.01.057 ◽

2005 ◽

Vol 404 (1-3) ◽

pp. 217-226 ◽

Cited By ~ 33

Author(s):

Magdalena Pecul

Keyword(s):

Density Functional ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

The Cobalt–Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations

Journal of Chemical Theory and Computation ◽

10.1021/ct300170y ◽

2012 ◽

Vol 8 (6) ◽

pp. 1870-1894 ◽

Cited By ~ 68

Author(s):

Pawel M. Kozlowski ◽

Manoj Kumar ◽

Piotr Piecuch ◽

Wei Li ◽

Nicholas P. Bauman ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupled Cluster ◽

Functional Theory ◽

Benchmark Analysis ◽

Bond Dissociation ◽

Cluster Calculations ◽

Coupled Cluster Calculations

Interaction between O2 and neutral/charged Au (n= 1–3) clusters: A comparative study between density-functional theory and coupled cluster calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2013.12.029 ◽

2014 ◽

Vol 592 ◽

pp. 127-131 ◽

Cited By ~ 7

Author(s):

Yu Zhao ◽

Navneet Singh Khetrapal ◽

Hui Li ◽

Yi Gao ◽

Xiao Cheng Zeng

Keyword(s):

Density Functional Theory ◽

Comparative Study ◽

Density Functional ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Calculations ◽

Coupled Cluster Calculations

Density functional and coupled-cluster calculations of isodesmic reactions involving fluorine oxides

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00032-9 ◽

1999 ◽

Vol 301 (3-4) ◽

pp. 331-335 ◽

Cited By ~ 13

Author(s):

Oscar N Ventura ◽

Raúl E Cachau ◽

Martina Kieninger

Keyword(s):

Density Functional ◽

Coupled Cluster ◽

Isodesmic Reactions ◽

Cluster Calculations ◽

Coupled Cluster Calculations

The enthalpy of the O–H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2005.02.100 ◽

2005 ◽

Vol 406 (4-6) ◽

pp. 300-305 ◽

Cited By ~ 24

Author(s):

B.J. Costa Cabral ◽

Sylvio Canuto

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Basis Set ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Calculations ◽

Coupled Cluster Calculations ◽

Homolytic Dissociation

Comment on “The enthalpy of the O–H homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations” by B.J. Costa Cabral and S. Canuto [Chem. Phys. Lett. 406 (2005) 300–305]

Chemical Physics Letters ◽

10.1016/j.cplett.2005.09.139 ◽

2006 ◽

Vol 417 (4-6) ◽

pp. 566-569 ◽

Cited By ~ 4

Author(s):

Gino A. DiLabio ◽

Peter Mulder

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chem Phys ◽

Basis Set ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Calculations ◽

Coupled Cluster Calculations ◽

Homolytic Dissociation