A comparative study ofab-initio effective core potential and all-electron calculations for molecular structures and transition states

Shigeru Obara; Kazuo Kitaura; Keiji Morokuma

doi:10.1007/bf02394725

A comparative study ofab-initio effective core potential and all-electron calculations for molecular structures and transition states

Theoretica Chimica Acta ◽

10.1007/bf02394725 ◽

1981 ◽

Vol 60 (3) ◽

pp. 227-231 ◽

Cited By ~ 5

Author(s):

Shigeru Obara ◽

Kazuo Kitaura ◽

Keiji Morokuma

Keyword(s):

Comparative Study ◽

Transition States ◽

Molecular Structures ◽

Effective Core Potential ◽

Core Potential

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A comparative study of effective core potential and full-electron calculations in Mo compounds. I. An analysis of topological properties of bond charge distribution

Journal of Computational Chemistry ◽

10.1002/jcc.540150306 ◽

1994 ◽

Vol 15 (3) ◽

pp. 313-321 ◽

Cited By ~ 22

Author(s):

Anibal Sierraalta ◽

Fernando Ruette

Keyword(s):

Comparative Study ◽

Charge Distribution ◽

Topological Properties ◽

Effective Core Potential ◽

Core Potential ◽

Bond Charge

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The Laplacian of the electronic density at the valence-shell charge concentration (VSCC): A comparative study of effective core potential and full-electron calculations in Mo compounds. II

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)60:5<1015::aid-qua8>3.0.co;2-3 ◽

1996 ◽

Vol 60 (5) ◽

pp. 1015-1026 ◽

Cited By ~ 7

Author(s):

Anibal Sierraalta ◽

Fernando Ruette

Keyword(s):

Comparative Study ◽

Valence Shell ◽

Effective Core Potential ◽

Electronic Density ◽

Core Potential ◽

Charge Concentration

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Efficient implementation of effective core potential integrals and gradients on graphical processing units

The Journal of Chemical Physics ◽

10.1063/1.4922844 ◽

2015 ◽

Vol 143 (1) ◽

pp. 014114 ◽

Cited By ~ 12

Author(s):

Chenchen Song ◽

Lee-Ping Wang ◽

Torsten Sachse ◽

Julia Preiß ◽

Martin Presselt ◽

...

Keyword(s):

Efficient Implementation ◽

Effective Core Potential ◽

Core Potential ◽

Graphical Processing Units ◽

Graphical Processing

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The Ab Initio Model Potential Method: A Common Strategy for Effective Core Potential and Embedded Cluster Calculations

Computational Chemistry: Reviews of Current Trends ◽

10.1142/9789812815156_0002 ◽

1999 ◽

pp. 55-152 ◽

Cited By ~ 64

Author(s):

Luis Seijo ◽

Zoila Barandiarán

Keyword(s):

Ab Initio ◽

Potential Method ◽

Model Potential ◽

Effective Core Potential ◽

Core Potential ◽

Cluster Calculations ◽

Common Strategy

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A comparative study of the coordination of saccharinate, thiosaccharinate and benzisothiozolinate ligands to cyclometalated [Pd(Me 2 NCH 2 C 6 H 4 -κ2N,C )(μ-Cl)] 2 : Molecular structures of [Pd(Me 2 NCH 2 C 6 H 4 -κ2N,C )(µ-X)] 2 (X = sac, bit and tsac) and [Pd(Me 2 NCH 2 C 6 H 4 -κ2N,C )Cl(ampyH -κ1N )] (ampyH = 2-amino-3-methylpyridine)

Inorganica Chimica Acta ◽

10.1016/j.ica.2018.04.050 ◽

2018 ◽

Vol 479 ◽

pp. 197-202 ◽

Cited By ~ 8

Author(s):

Subhi A. Al-Jibori ◽

Wisam J. Hameed ◽

Ahmed S. Al-Janabi ◽

Sucharita Basak-Modi ◽

Christoph Wagner ◽

...

Keyword(s):

Comparative Study ◽

Molecular Structures

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Ab InitioRelativistic Effective Core Potential Studies of Metal-Metal and Metal-Hydrogen Bonding in Pd2, Pt2, PdH and PtH

Israel Journal of Chemistry ◽

10.1002/ijch.198000026 ◽

1980 ◽

Vol 19 (1-4) ◽

pp. 233-241 ◽

Cited By ~ 48

Author(s):

Harold Basch ◽

Drora Cohen ◽

Sid Topiol

Keyword(s):

Hydrogen Bonding ◽

Effective Core Potential ◽

Core Potential ◽

Metal Metal

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Ab initio effective core potential calculations on some transition-metal dihydrides

The Journal of Physical Chemistry ◽

10.1021/j150624a019 ◽

1981 ◽

Vol 85 (24) ◽

pp. 3614-3618 ◽

Cited By ~ 6

Author(s):

James Tyrrell ◽

Anton Youakim

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Effective Core Potential ◽

Core Potential

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Effective core potential studies of transition metal bonding, structure and reactivity

Coordination Chemistry Reviews ◽

10.1016/0010-8545(95)01133-1 ◽

1996 ◽

Vol 147 ◽

pp. 87-115 ◽

Cited By ~ 60

Author(s):

Mark S. Gordon ◽

Thomas R. Cundari

Keyword(s):

Transition Metal ◽

Effective Core Potential ◽

Metal Bonding ◽

Core Potential ◽

Bonding Structure ◽

Transition Metal Bonding

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Modeling Intermolecular Effects on Nonlinear Optical Properties of Transition-Metal Complexes. An Effective Core Potential Study

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci0000530 ◽

2000 ◽

Vol 41 (1) ◽

pp. 38-42 ◽

Cited By ~ 12

Author(s):

Thomas R. Cundari ◽

Henry A. Kurtz ◽

Tie Zhou

Keyword(s):

Optical Properties ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Effective Core Potential ◽

Core Potential ◽

Potential Study

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Comparison of relativistic effective core potential and all-electron Dirac-Coulomb calculations of mercury transition energies by the relativistic coupled-cluster method

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/33/4/305 ◽

2000 ◽

Vol 33 (4) ◽

pp. 667-676 ◽

Cited By ~ 42

Author(s):

N S Mosyagin ◽

E Eliav ◽

A V Titov ◽

U Kaldor

Keyword(s):

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Effective Core Potential ◽

Transition Energies ◽

Core Potential

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