effective core potential

Catalysis from A to Z ◽

10.1002/9783527809080.cataz06163 ◽

2020 ◽

Keyword(s):

Effective Core Potential ◽

Download Full-text

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 ◽

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

Download Full-text

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 ◽

Author(s):

Luis Seijo ◽

Zoila Barandiarán

Keyword(s):

Ab Initio ◽

Potential Method ◽

Model Potential ◽

Effective Core Potential ◽

Core Potential ◽

Cluster Calculations ◽

Common Strategy

Download Full-text

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 ◽

Author(s):

Harold Basch ◽

Drora Cohen ◽

Sid Topiol

Keyword(s):

Hydrogen Bonding ◽

Effective Core Potential ◽

Core Potential ◽

Download Full-text

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 ◽

Author(s):

Anibal Sierraalta ◽

Fernando Ruette

Keyword(s):

Comparative Study ◽

Charge Distribution ◽

Topological Properties ◽

Effective Core Potential ◽

Core Potential ◽

Download Full-text

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 ◽

Author(s):

James Tyrrell ◽

Anton Youakim

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Effective Core Potential ◽

Download Full-text

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 ◽

Author(s):

Mark S. Gordon ◽

Thomas R. Cundari

Keyword(s):

Transition Metal ◽

Effective Core Potential ◽

Metal Bonding ◽

Core Potential ◽

Bonding Structure ◽

Transition Metal Bonding

Download Full-text

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 ◽

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

Download Full-text

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 ◽

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 ◽

Download Full-text

New Effective Core Method (Effective Core Potential and Valence Basis Set) for Al Clusters and Nanoparticles and Heteronuclear Al-Containing Molecules

Journal of Chemical Theory and Computation ◽

10.1021/ct0400018 ◽

2004 ◽

Vol 1 (1) ◽

pp. 41-53 ◽

Author(s):

Nathan E. Schultz ◽

Donald G. Truhlar

Keyword(s):

Basis Set ◽

Effective Core Potential ◽

Core Potential ◽

Core Method ◽

Valence Basis Set

Download Full-text

Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexes

Journal of Computational Chemistry ◽

10.1002/jcc.23034 ◽

2012 ◽

Vol 33 (26) ◽

pp. 2049-2057 ◽

Author(s):

Otello M. Roscioni ◽

Edmond P. F. Lee ◽

John M. Dyke

Keyword(s):

Basis Set ◽

Rhodium Complexes ◽

Effective Core Potential ◽

Download Full-text