Publisher’s Note: “Approaching the basis set limit for transition metal compounds with highly polar bonds: A benchmark coupled-cluster study of the ScF3 and FeF3 molecular structures and spectra” [J. Chem. Phys. 122, 094322 (2005)]

Victor G. Solomonik; John F. Stanton; James E. Boggs

doi:10.1063/1.1939827

Publisher’s Note: “Approaching the basis set limit for transition metal compounds with highly polar bonds: A benchmark coupled-cluster study of the ScF3 and FeF3 molecular structures and spectra” [J. Chem. Phys. 122, 094322 (2005)]

The Journal of Chemical Physics ◽

10.1063/1.1939827 ◽

2005 ◽

Vol 122 (21) ◽

pp. 219902

Author(s):

Victor G. Solomonik ◽

John F. Stanton ◽

James E. Boggs

Keyword(s):

Transition Metal ◽

Chem Phys ◽

Molecular Structures ◽

Transition Metal Compounds ◽

Basis Set ◽

Coupled Cluster ◽

Metal Compounds

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Approaching the basis set limit for transition metal compounds with highly polar bonds: A benchmark coupled-cluster study of the ScF3 and FeF3 molecular structures and spectra

The Journal of Chemical Physics ◽

10.1063/1.1853376 ◽

2005 ◽

Vol 122 (9) ◽

pp. 094322 ◽

Cited By ~ 15

Author(s):

Victor G. Solomonik ◽

John F. Stanton ◽

James E. Boggs

Keyword(s):

Transition Metal ◽

Molecular Structures ◽

Transition Metal Compounds ◽

Basis Set ◽

Coupled Cluster ◽

Metal Compounds

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Erratum: Improved calculation of electronic excitation energies of transition‐metal compounds by a correlation energy correction: Application to CrF63− and NiF64− [J. Chem. Phys. 67, 3577 (1977)]

The Journal of Chemical Physics ◽

10.1063/1.441768 ◽

1981 ◽

Vol 74 (3) ◽

pp. 2081-2081

Author(s):

L. Pueyo ◽

J. W. Richardson

Keyword(s):

Transition Metal ◽

Electronic Excitation ◽

Correlation Energy ◽

Chem Phys ◽

Transition Metal Compounds ◽

Excitation Energies ◽

Metal Compounds ◽

Energy Correction

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Effect of polyfluorination on ring inversion barriers for cyclooctatetraenes. Transition-metal compounds of unsaturated, polyfluorinated cycloaliphatics. Crystal and molecular structures of [Fe(.eta.-C5R5)(.eta.1-heptafluorocycloocta-1,3,5,7-tetraenyl)(CO)2] (R = H, Me), {[Fe(.eta.-C5H5)(CO)2]2(.mu.2-(1.eta.,5.eta.)-hexafluorocycloocta-1,3,5,7-tetraenediyl)], and [Mn((3.eta.)-heptafluorotricyclo[4.2.0.02,5]octa-3,7-dienyl)(CO)5]

Organometallics ◽

10.1021/om00160a022 ◽

1990 ◽

Vol 9 (10) ◽

pp. 2732-2745 ◽

Cited By ~ 18

Author(s):

Russell P. Hughes ◽

Richard T. Carl ◽

Stephen J. Doig ◽

Richard C. Hemond ◽

Deborah E. Samkoff ◽

...

Keyword(s):

Transition Metal ◽

Molecular Structures ◽

Transition Metal Compounds ◽

Ring Inversion ◽

Metal Compounds ◽

Crystal And Molecular Structures

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Extended similarity transformed equation-of-motion coupled cluster theory (extended-STEOM-CC): Applications to doubly excited states and transition metal compounds

The Journal of Chemical Physics ◽

10.1063/1.481828 ◽

2000 ◽

Vol 113 (2) ◽

pp. 494-507 ◽

Cited By ~ 96

Author(s):

Marcel Nooijen ◽

Victor Lotrich

Keyword(s):

Transition Metal ◽

Excited States ◽

Equation Of Motion ◽

Transition Metal Compounds ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Metal Compounds ◽

Doubly Excited States ◽

Doubly Excited

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Structure and properties of transition-metal compounds. A systematic study of basis set effects inab initioSCF calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.560290504 ◽

1986 ◽

Vol 29 (5) ◽

pp. 1047-1058 ◽

Cited By ~ 16

Author(s):

Z. Barandiaran ◽

L. Seijo ◽

S. Huzinaga ◽

M. Klobukowski

Keyword(s):

Transition Metal ◽

Systematic Study ◽

Transition Metal Compounds ◽

Basis Set ◽

Structure And Properties ◽

Metal Compounds

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How well does coupled-cluster theory predict equilibrium geometries of transition metal compounds? A study on some classical mononuclear closed shell sandwich and carbonyl complexes

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)80043-1 ◽

1996 ◽

Vol 388 ◽

pp. 299-304 ◽

Cited By ~ 1

Author(s):

Hans P. Lüthi

Keyword(s):

Transition Metal ◽

Closed Shell ◽

Transition Metal Compounds ◽

Coupled Cluster ◽

Carbonyl Complexes ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Metal Compounds ◽

Equilibrium Geometries

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Transition metal compounds of a chelating imidazole-thioether-amine ligand. Crystal and molecular structures of (4-(5-methyl-4-imidazolyl)-1-amino-3-thiabutane)di(chloro)copper(II), bis(4-(5-methyl-4-imidazolyl)-1-amino-3-thiabutane)copper(II) dichloride dihydrate, and bis(4-(5-methyl-4-imidazolyl)- 1-amino-3-thiabutane)cobalt (III) tris(tetrafluoroborate)

Inorganica Chimica Acta ◽

10.1016/s0020-1693(00)90154-3 ◽

1991 ◽

Vol 182 (2) ◽

pp. 187-195 ◽

Cited By ~ 13

Author(s):

P.D. Verweij ◽

S. Sital ◽

E. Bouwman ◽

W.L. Driessen ◽

J. Reedijk ◽

...

Keyword(s):

Transition Metal ◽

Molecular Structures ◽

Transition Metal Compounds ◽

Metal Compounds ◽

Crystal And Molecular Structures ◽

Amine Ligand

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Derivation of Theoretical Formulas for Resonance Integrals from Heisenberg Equation of Motion. III. Inclusion of Rydberg and/or Inner Atomic Orbitals in the Formalism of NDO-Method Valid for Transition Metal Compounds

Zeitschrift für Naturforschung A ◽

10.1515/zna-1987-0208 ◽

1987 ◽

Vol 42 (2) ◽

pp. 160-166 ◽

Cited By ~ 1

Author(s):

Jerzy Leszczyński ◽

Józef Lipiński

Keyword(s):

Transition Metal ◽

Equation Of Motion ◽

Transition Metal Compounds ◽

Basis Set ◽

Heisenberg Equation ◽

Metal Compounds ◽

Atomic Orbitals ◽

Analytical Formulas

On the basis of the Heisenberg equation of motion and Linderberg-Seamans approximations the analytical formulas for one-electron, two-centre resonance integrals have been derived. The possibility of inclusion of Rydberg and/or inner orbitals to the basis set in the case of d-electron element compounds has been taken into consideration. An application of the derived formulas to the modification of semiempirical, NDO-type methods has been presented. The results of the test INDOL/R version calculations for H2O molecule and MnO4- ion confirm the utility of the method.

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