Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials

The Journal of Chemical Physics ◽

10.1063/1.4986887 ◽

2017 ◽

Vol 147 (7) ◽

pp. 074108 ◽

Author(s):

Robert A. Shaw ◽

J. Grant Hill

Keyword(s):

Ab Initio ◽

Effective Core Potentials

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Ab initio studies of the electronic structure and geometry of uranium pentafluoride using relativistic effective core potentials

Journal of the American Chemical Society ◽

10.1021/ja00512a015 ◽

1979 ◽

Vol 101 (18) ◽

pp. 5198-5206 ◽

Author(s):

Willard R. Wadt ◽

P. Jeffrey Hay

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects.: III. Ground state Au2 calculations

World Scientific Series in 20th Century Chemistry - Molecular Structure and Statistical Thermodynamics ◽

10.1142/9789812795960_0024 ◽

1993 ◽

pp. 136-140

Author(s):

Yoon S. Lee ◽

Walter C. Ermler ◽

Kenneth S. Pitzer ◽

A. D. McLean

Keyword(s):

Ab Initio ◽

Ground State ◽

Relativistic Effects ◽

Effective Core Potentials

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ChemInform Abstract: AB INITIO TREATMENT OF THE STRUCTURES OF SQUARE-PLANAR PT(PH3)2XY SPECIES (X, Y = HYDROGEN, CHLORINE) USING RELATIVISTIC EFFECTIVE CORE POTENTIALS

Chemischer Informationsdienst ◽

10.1002/chin.198215011 ◽

1982 ◽

Vol 13 (15) ◽

Author(s):

J. O. NOELL ◽

P. J. HAY

Keyword(s):

Ab Initio ◽

Square Planar ◽

Effective Core Potentials

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Ab initio treatment of the structures of square-planar Pt(PH3)2XY species (X, Y = hydrogen, chlorine) using relativistic effective core potentials

Inorganic Chemistry ◽

10.1021/ic00131a004 ◽

1982 ◽

Vol 21 (1) ◽

pp. 14-20 ◽

Author(s):

J. Oakey. Noell ◽

P. Jeffrey. Hay

Keyword(s):

Ab Initio ◽

Square Planar ◽

Effective Core Potentials

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Ab Initio Calculations of Dirhenium Complexes Using Relativistic Effective Core Potentials

The Journal of Physical Chemistry ◽

10.1021/j100080a005 ◽

1994 ◽

Vol 98 (29) ◽

pp. 7123-7127 ◽

Author(s):

Jean-Philippe Blaudeau ◽

Richard B. Ross ◽

Russell M. Pitzer ◽

Pierre Mougenot ◽

Marc Benard

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Dirhenium Complexes ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects. IV. Potential energy curves for the ground and several excited states of Au2

The Journal of Chemical Physics ◽

10.1063/1.437189 ◽

1979 ◽

Vol 70 (1) ◽

pp. 293 ◽

Author(s):

Walter C. Ermler ◽

Yoon S. Lee ◽

Kenneth S. Pitzer

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Excited States ◽

Relativistic Effects ◽

Potential Energy Curves ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects and their application to the electronic structure calculations of heavy atoms and molecules

10.2172/5274489 ◽

1977 ◽

Author(s):

Y.S. Lee

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Relativistic Effects ◽

Electronic Structure Calculations ◽

Atoms And Molecules ◽

Heavy Atoms ◽

Structure Calculations ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects.: I. Formalism and applications to the Xe and Au atoms

World Scientific Series in 20th Century Chemistry - Molecular Structure and Statistical Thermodynamics ◽

10.1142/9789812795960_0022 ◽

1993 ◽

pp. 112-127 ◽

Author(s):

Yoon S. Lee ◽

Walter C. Ermler ◽

Kenneth S. Pitzer

Keyword(s):

Ab Initio ◽

Relativistic Effects ◽

Effective Core Potentials

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Structures and vibrational frequencies of vanadium (V) oligomers: An ab initio study using effective core potentials

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(19960730)17:10<1183::aid-jcc1>3.0.co;2-k ◽

1996 ◽

Vol 17 (10) ◽

pp. 1183-1196

Author(s):

Paulo J. A. Ribeiro-Claro ◽

Ana Margarida Amado ◽

J. J. C. Teixeira-Dias

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Ab Initio Study ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe

The Journal of Chemical Physics ◽

10.1063/1.439881 ◽

1980 ◽

Vol 73 (1) ◽

pp. 360-366 ◽

Author(s):

Yoon S. Lee ◽

Walter C. Ermler ◽

Kenneth S. Pitzer

Keyword(s):

Ab Initio ◽

Relativistic Effects ◽

Scf Calculations ◽

Effective Core Potentials

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